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MMsINC code: MMs01324023

Type: Tautomer
Formula: C₁₂H₁₃ClNO₃S-

SMILES:

Clc1ccc(cc1)C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C12H14ClNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9305 kcal/mol

Physical Properties
Molecular Weight: 286.759 g/mol	logS: -3.71524	SlogP: 0.9414	Reactive groups: 0

Topological Properties
Globularity: 0.119337	Sterimol/B1: 2.05789	Sterimol/B2: 3.36173	Sterimol/B3: 4.10713
Sterimol/B4: 8.43407	Sterimol/L: 14.4867

Surface and Volume Properties
Accessible surface: 500.63	Positive charged surface: 218.865	Negative charged surface: 281.765	Volume: 251.125
Hydrophobic surface: 349.792	Hydrophilic surface: 150.838

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

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:

MMs01324022
ENAMINE-ZINC03239687