MMsINC Database Search


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MMsINC code: MMs02647792

Type: Neutral
Formula: C₁₃H₁₈ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCCC2)cc1C

InChI:

InChI=1/C13H18ClNO2S/c1-11-10-12(6-7-13(11)14)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0118 kcal/mol

Physical Properties
Molecular Weight: 287.811 g/mol	logS: -3.14912	SlogP: 3.21312	Reactive groups: 0

Topological Properties
Globularity: 0.0816408	Sterimol/B1: 2.44223	Sterimol/B2: 2.78834	Sterimol/B3: 4.13591
Sterimol/B4: 6.06423	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 476.756	Positive charged surface: 269.813	Negative charged surface: 206.943	Volume: 259.5
Hydrophobic surface: 429.256	Hydrophilic surface: 47.5

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.