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MMsINC code: MMs00751264

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₃S-

SMILES:

Clc1ccc(NC(=S)NC(=O)\C=C\c2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C17H13ClN2O3S/c18-14-8-7-12(10-13(14)16(22)23)19-17(24)20-15(21)9-6-11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,19,20,21,24)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0094 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -6.28832	SlogP: 2.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0540039	Sterimol/B1: 2.92227	Sterimol/B2: 4.04667	Sterimol/B3: 4.08821
Sterimol/B4: 6.05659	Sterimol/L: 19.4067

Surface and Volume Properties
Accessible surface: 603.853	Positive charged surface: 242.507	Negative charged surface: 361.346	Volume: 315.625
Hydrophobic surface: 395.487	Hydrophilic surface: 208.366

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

search links for this molecule:

Parent related molecule:

MMs00751263
CHEMBRIDGE-ZINC03003351