MMsINC Database Search


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MMsINC code: MMs01063748

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3c4CCCCc4[nH]c3cc2)ccc1C

InChI:

InChI=1/C19H19ClN2O2S/c1-12-6-7-13(10-17(12)20)22-25(23,24)14-8-9-19-16(11-14)15-4-2-3-5-18(15)21-19/h6-11,21-22H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4147 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.32019	SlogP: 4.80926	Reactive groups: 0

Topological Properties
Globularity: 0.125302	Sterimol/B1: 2.24035	Sterimol/B2: 3.37251	Sterimol/B3: 4.96946
Sterimol/B4: 8.04701	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 592.781	Positive charged surface: 340.772	Negative charged surface: 247.179	Volume: 331.5
Hydrophobic surface: 482.542	Hydrophilic surface: 110.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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.