MMsINC Database Search


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MMsINC code: MMs00075100

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C15H15Cl2NO2S/c1-3-11-6-4-5-10(2)15(11)18-21(19,20)14-9-12(16)7-8-13(14)17/h4-9,18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5771 kcal/mol

Physical Properties
Molecular Weight: 344.262 g/mol	logS: -5.35146	SlogP: 4.66499	Reactive groups: 0

Topological Properties
Globularity: 0.277112	Sterimol/B1: 2.94609	Sterimol/B2: 3.14514	Sterimol/B3: 5.16304
Sterimol/B4: 6.39572	Sterimol/L: 13.0469

Surface and Volume Properties
Accessible surface: 471.551	Positive charged surface: 226.693	Negative charged surface: 244.858	Volume: 287.25
Hydrophobic surface: 404.102	Hydrophilic surface: 67.449

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.