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MMsINC code: MMs00092865

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2c3CCCCc3ccc2)cc1

InChI:

InChI=1/C16H16ClNO2S/c17-13-8-10-14(11-9-13)21(19,20)18-16-7-3-5-12-4-1-2-6-15(12)16/h3,5,7-11,18H,1-2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.918 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -5.3438	SlogP: 4.01954	Reactive groups: 0

Topological Properties
Globularity: 0.283079	Sterimol/B1: 2.51921	Sterimol/B2: 4.87858	Sterimol/B3: 5.48575
Sterimol/B4: 7.18669	Sterimol/L: 12.584

Surface and Volume Properties
Accessible surface: 513.836	Positive charged surface: 264.802	Negative charged surface: 249.035	Volume: 285.375
Hydrophobic surface: 439.891	Hydrophilic surface: 73.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.