MMsINC Database Search


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MMsINC code: MMs01062740

Type: Ionized
Formula: C₁₅H₉ClNO₂S-

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C15H10ClNO2S/c16-9-5-7-10(8-6-9)20-14-11-3-1-2-4-12(11)17-13(14)15(18)19/h1-8,17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9772 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -5.6371	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.105214	Sterimol/B1: 2.54648	Sterimol/B2: 3.88265	Sterimol/B3: 4.34602
Sterimol/B4: 7.83433	Sterimol/L: 13.5903

Surface and Volume Properties
Accessible surface: 489.141	Positive charged surface: 188.136	Negative charged surface: 297.379	Volume: 260.625
Hydrophobic surface: 390.887	Hydrophilic surface: 98.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01062739
CHEMDIV-ZINC06919172