Responsive image

Common name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole

IUPAC name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole

SMILES

[S](O)(c1[nH]c2c(n1)ccc(c2)OC(F)F)C

Common name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole

IUPAC name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole

SMILES

[S](O)(c1[nH]c2c(n1)ccc(c2)OC(F)F)C

INCHI

InChI=1S/C9H9F2N2O2S/c1-16(14)9-12-6-3-2-5(15-8(10)11)4-7(6)13-9/h2-4,8,14H,1H3,(H,12,13)

FORMULA

C9H9F2N2O2S

Responsive image

Common name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole

IUPAC name

6-(difluoromethoxy)-2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole





Molecular weight

247.242

clogP

0.876

clogS

-2.737

Frequency

0.0003





HBond Acceptor

3

HBond Donor

2

Total Polar
Surface Area

58.14

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00101 Pantoprazole Responsive image Anti-Ulcer Agents; Proton Pump Inhibitors; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; Short-term (up to 16 weeks) treatment of erosive esophagitis.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2i40_ligand_1_0.mol2 2i40 0.64 -6.41 c1(cc2[nH+]c[nH]c2cc1)OC 11
2i40_ligand_1_5.mol2 2i40 0.64 -6.37 O(C)c1ccc2[nH+]c[nH]c2c1 11
2i40_ligand_2_4.mol2 2i40 0.615385 -6.32 O(C)c1c(cc2[nH+]c[nH]c2c1)OC 13
2qu5_ligand_2_5.mol2 2qu5 0.578313 -7.92 c1cnccc1Oc1cc2c(cc1)[nH+]c[nH]2 16
2xnm_ligand_2_18.mol2 2xnm 0.536082 -6.83 [nH+]1c[nH]c2ccc(cc12)O[C@@H]1CC[N@@H+](CC1)C 17
2xnp_ligand_2_22.mol2 2xnp 0.536082 -6.83 O([C@@H]1CC[N@@H+](CC1)C)c1ccc2[nH]c[nH+]c2c1 17
100 , 11