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MMsINC code: MMs02167017

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S₂

SMILES:

Clc1cc2c(scc2CNC(=O)CSCC(O)=O)cc1

InChI:

InChI=1/C13H12ClNO3S2/c14-9-1-2-11-10(3-9)8(5-20-11)4-15-12(16)6-19-7-13(17)18/h1-3,5H,4,6-7H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9333 kcal/mol

Physical Properties
Molecular Weight: 329.828 g/mol	logS: -4.75345	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0454365	Sterimol/B1: 3.11336	Sterimol/B2: 3.69136	Sterimol/B3: 3.8191
Sterimol/B4: 6.79412	Sterimol/L: 17.3012

Surface and Volume Properties
Accessible surface: 556.791	Positive charged surface: 262.99	Negative charged surface: 289.367	Volume: 274
Hydrophobic surface: 371.981	Hydrophilic surface: 184.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02167018
MAYBRIDGE-ZINC04324910