MMsINC Database Search


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MMsINC code: MMs01340657

Type: Tautomer
Formula: C₈H₆ClO₃S-

SMILES:

Clc1sc(cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6228 kcal/mol

Physical Properties
Molecular Weight: 217.652 g/mol	logS: -2.56214	SlogP: 1.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0199732	Sterimol/B1: 2.37603	Sterimol/B2: 2.37815	Sterimol/B3: 2.66315
Sterimol/B4: 5.45109	Sterimol/L: 13.2337

Surface and Volume Properties
Accessible surface: 386.987	Positive charged surface: 137.478	Negative charged surface: 249.509	Volume: 173.25
Hydrophobic surface: 253.229	Hydrophilic surface: 133.758

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:

MMs01340656
ENAMINE-ZINC03267983