MMsINC Database Search


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MMsINC code: MMs01517426

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂S

SMILES:

Clc1c(S(=O)(=O)N2CCCc3c2cccc3)cccc1Cl

InChI:

InChI=1/C15H13Cl2NO2S/c16-12-7-3-9-14(15(12)17)21(19,20)18-10-4-6-11-5-1-2-8-13(11)18/h1-3,5,7-9H,4,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9482 kcal/mol

Physical Properties
Molecular Weight: 342.246 g/mol	logS: -4.97652	SlogP: 4.13487	Reactive groups: 0

Topological Properties
Globularity: 0.254313	Sterimol/B1: 2.52497	Sterimol/B2: 3.87953	Sterimol/B3: 5.1759
Sterimol/B4: 7.58225	Sterimol/L: 11.5066

Surface and Volume Properties
Accessible surface: 488.327	Positive charged surface: 229.27	Negative charged surface: 259.057	Volume: 281.875
Hydrophobic surface: 437.151	Hydrophilic surface: 51.176

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.