MMsINC Database Search


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MMsINC code: MMs00140683

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)C)ccc1N1CCCCC1

InChI:

InChI=1/C12H17ClN2O2S/c1-18(16,17)14-10-5-6-12(11(13)9-10)15-7-3-2-4-8-15/h5-6,9,14H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5834 kcal/mol

Physical Properties
Molecular Weight: 288.799 g/mol	logS: -2.63871	SlogP: 2.7018	Reactive groups: 0

Topological Properties
Globularity: 0.102461	Sterimol/B1: 2.10501	Sterimol/B2: 3.58206	Sterimol/B3: 4.31708
Sterimol/B4: 5.73578	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 487.107	Positive charged surface: 289.161	Negative charged surface: 197.946	Volume: 255.375
Hydrophobic surface: 384.043	Hydrophilic surface: 103.064

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.