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MMsINC code: MMs03818197

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1C

InChI:

InChI=1/C18H17ClN2O4S/c1-10-8-12(6-7-14(10)19)25-9-16(22)21-18(26)20-15-5-3-4-13(11(15)2)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4889 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.18026	SlogP: 2.21234	Reactive groups: 0

Topological Properties
Globularity: 0.0260702	Sterimol/B1: 2.95028	Sterimol/B2: 3.66285	Sterimol/B3: 4.85034
Sterimol/B4: 5.21209	Sterimol/L: 20.4011

Surface and Volume Properties
Accessible surface: 658.996	Positive charged surface: 302.542	Negative charged surface: 356.455	Volume: 347.125
Hydrophobic surface: 453.886	Hydrophilic surface: 205.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03818196
PUBCHEM-ZINC06613146