MMsINC Database Search


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MMsINC code: MMs01035633

Type: Ionized
Formula: C₁₈H₁₁ClNO₃S-

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(sc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H12ClNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.548 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -6.52086	SlogP: 3.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0199895	Sterimol/B1: 2.76966	Sterimol/B2: 3.13946	Sterimol/B3: 3.23556
Sterimol/B4: 7.28756	Sterimol/L: 17.4972

Surface and Volume Properties
Accessible surface: 580.536	Positive charged surface: 232.036	Negative charged surface: 348.501	Volume: 306
Hydrophobic surface: 468.858	Hydrophilic surface: 111.678

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:

MMs01035632
CHEMDIV-ZINC06808150