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MMsINC code: MMs03435238

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H13ClN2O4S/c17-10-5-7-11(8-6-10)23-9-14(20)19-16(24)18-13-4-2-1-3-12(13)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0969 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.85932	SlogP: 1.5955	Reactive groups: 0

Topological Properties
Globularity: 0.00197122	Sterimol/B1: 2.38019	Sterimol/B2: 2.39146	Sterimol/B3: 4.92554
Sterimol/B4: 5.78407	Sterimol/L: 19.6742

Surface and Volume Properties
Accessible surface: 597.574	Positive charged surface: 248.602	Negative charged surface: 348.972	Volume: 311.25
Hydrophobic surface: 400.893	Hydrophilic surface: 196.681

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:

MMs03435237
PUBCHEM-ZINC05899426