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MMsINC code: MMs01533170

Type: Neutral
Formula: C₉H₅ClO₂S

SMILES:

Clc1c2cc(sc2ccc1)C(O)=O

InChI:

InChI=1/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8694 kcal/mol

Physical Properties
Molecular Weight: 212.656 g/mol	logS: -3.74192	SlogP: 3.2529	Reactive groups: 0

Topological Properties
Globularity: 1.22904e-07	Sterimol/B1: 2.18422	Sterimol/B2: 2.18578	Sterimol/B3: 3.35422
Sterimol/B4: 5.74723	Sterimol/L: 11.7822

Surface and Volume Properties
Accessible surface: 368.876	Positive charged surface: 135.398	Negative charged surface: 227.942	Volume: 170.625
Hydrophobic surface: 267.877	Hydrophilic surface: 100.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01533171
ENAMINE-ZINC04200409