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MMsINC code: MMs01362251

Type: Ionized
Formula: C₁₄H₁₀ClO₂S-

SMILES:

Clc1ccc(SCc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H11ClO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0311 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -5.13832	SlogP: 3.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0325799	Sterimol/B1: 2.49364	Sterimol/B2: 2.51342	Sterimol/B3: 3.5506
Sterimol/B4: 6.24945	Sterimol/L: 15.6807

Surface and Volume Properties
Accessible surface: 483.968	Positive charged surface: 191.239	Negative charged surface: 292.729	Volume: 248.875
Hydrophobic surface: 382.135	Hydrophilic surface: 101.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01362250
ENAMINE-ZINC03307999