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MMsINC code: MMs00770636

Type: Ionized
Formula: C₁₆H₁₃ClNO₃S-

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3S/c17-13-5-1-11(2-6-13)9-22-10-15(19)18-14-7-3-12(4-8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9086 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -5.31089	SlogP: 2.8418	Reactive groups: 0

Topological Properties
Globularity: 0.0476137	Sterimol/B1: 2.94854	Sterimol/B2: 3.83505	Sterimol/B3: 4.38088
Sterimol/B4: 4.91403	Sterimol/L: 19.2254

Surface and Volume Properties
Accessible surface: 582.478	Positive charged surface: 261.156	Negative charged surface: 321.323	Volume: 296.5
Hydrophobic surface: 414.133	Hydrophilic surface: 168.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00770635
CHEMBRIDGE-ZINC04523769