MMsINC Database Search


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MMsINC code: MMs01065663

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(-n3nccc3)cc2)ccc1

InChI:

InChI=1/C15H12ClN3O2S/c16-12-3-1-4-13(11-12)18-22(20,21)15-7-5-14(6-8-15)19-10-2-9-17-19/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3477 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -3.93492	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.137677	Sterimol/B1: 2.42872	Sterimol/B2: 3.22376	Sterimol/B3: 5.83655
Sterimol/B4: 7.15194	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 530.702	Positive charged surface: 236.926	Negative charged surface: 293.776	Volume: 282.5
Hydrophobic surface: 416.803	Hydrophilic surface: 113.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.