MMsINC Database Search


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MMsINC code: MMs00125057

Type: Neutral
Formula: C₁₃H₁₈ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1C

InChI:

InChI=1/C13H18ClNO2S/c1-10-5-7-15(8-6-10)18(16,17)12-3-4-13(14)11(2)9-12/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1936 kcal/mol

Physical Properties
Molecular Weight: 287.811 g/mol	logS: -3.46257	SlogP: 3.06902	Reactive groups: 0

Topological Properties
Globularity: 0.261757	Sterimol/B1: 2.46117	Sterimol/B2: 3.87083	Sterimol/B3: 4.82746
Sterimol/B4: 6.77136	Sterimol/L: 12.1971

Surface and Volume Properties
Accessible surface: 480.715	Positive charged surface: 275.867	Negative charged surface: 204.848	Volume: 261.875
Hydrophobic surface: 400.78	Hydrophilic surface: 79.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.