MMsINC Database Search


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MMsINC code: MMs00850381

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1

InChI:

InChI=1/C15H11ClN2O2S/c16-12-6-8-13(9-7-12)18-21(19,20)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4749 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.36955	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.285308	Sterimol/B1: 2.48816	Sterimol/B2: 4.37127	Sterimol/B3: 5.5665
Sterimol/B4: 7.04257	Sterimol/L: 12.9519

Surface and Volume Properties
Accessible surface: 498.328	Positive charged surface: 232.766	Negative charged surface: 261.117	Volume: 268.625
Hydrophobic surface: 418.83	Hydrophilic surface: 79.498

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.