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MMsINC code: MMs02161895

Type: Ionized
Formula: C₂₀H₂₀ClO₃S-

SMILES:

Clc1ccc(SC(=O)c2c(cc(cc2C)C)CC(C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2652 kcal/mol

Physical Properties
Molecular Weight: 375.896 g/mol	logS: -6.8204	SlogP: 4.20791	Reactive groups: 0

Topological Properties
Globularity: 0.0826282	Sterimol/B1: 2.93882	Sterimol/B2: 4.22502	Sterimol/B3: 4.56469
Sterimol/B4: 7.56192	Sterimol/L: 16.4703

Surface and Volume Properties
Accessible surface: 595.916	Positive charged surface: 279.361	Negative charged surface: 316.555	Volume: 354.375
Hydrophobic surface: 469.114	Hydrophilic surface: 126.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02161894
MAYBRIDGE-ZINC03162365