MMsINC Database Search


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MMsINC code: MMs01367936

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2O2S/c18-17-7-6-16(13-19-17)23(21,22)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.794 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -3.85738	SlogP: 3.37837	Reactive groups: 0

Topological Properties
Globularity: 0.137644	Sterimol/B1: 3.98301	Sterimol/B2: 4.07877	Sterimol/B3: 4.84101
Sterimol/B4: 5.94805	Sterimol/L: 15.1001

Surface and Volume Properties
Accessible surface: 562.755	Positive charged surface: 298.572	Negative charged surface: 264.183	Volume: 315.25
Hydrophobic surface: 481.729	Hydrophilic surface: 81.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.