MMsINC Database Search


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MMsINC code: MMs00850423

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5239 kcal/mol

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

Topological Properties
Globularity: 0.283832	Sterimol/B1: 3.29645	Sterimol/B2: 4.4342	Sterimol/B3: 5.6859
Sterimol/B4: 5.96936	Sterimol/L: 11.8186

Surface and Volume Properties
Accessible surface: 488.68	Positive charged surface: 231.877	Negative charged surface: 250.546	Volume: 270
Hydrophobic surface: 411.2	Hydrophilic surface: 77.48

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.