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MMsINC code: MMs00674940

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₃S-

SMILES:

Clc1cc(ccc1C(=O)NC(=S)Nc1cc(ccc1C)C(=O)[O-])C

InChI:

InChI=1/C17H15ClN2O3S/c1-9-3-6-12(13(18)7-9)15(21)20-17(24)19-14-8-11(16(22)23)5-4-10(14)2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5759 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -6.41689	SlogP: 2.44714	Reactive groups: 0

Topological Properties
Globularity: 0.0911171	Sterimol/B1: 2.36959	Sterimol/B2: 5.08364	Sterimol/B3: 5.1894
Sterimol/B4: 6.93592	Sterimol/L: 16.7862

Surface and Volume Properties
Accessible surface: 607.982	Positive charged surface: 261.05	Negative charged surface: 346.932	Volume: 320.375
Hydrophobic surface: 415.443	Hydrophilic surface: 192.539

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

MMs00674939
CHEMBRIDGE-ZINC01158148