MMsINC Database Search


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MMsINC code: MMs03316690

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccccc1C

InChI:

InChI=1/C19H17NO3S/c1-12-5-3-4-6-16(12)23-11-14-7-9-15(10-8-14)18-20-13(2)17(24-18)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1976 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.35463	SlogP: 4.97054	Reactive groups: 0

Topological Properties
Globularity: 0.0626083	Sterimol/B1: 2.15339	Sterimol/B2: 3.88524	Sterimol/B3: 4.40552
Sterimol/B4: 6.19484	Sterimol/L: 19.463

Surface and Volume Properties
Accessible surface: 607.887	Positive charged surface: 341.826	Negative charged surface: 266.061	Volume: 319.375
Hydrophobic surface: 498.059	Hydrophilic surface: 109.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316691
PUBCHEM-ZINC05592540