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MMsINC code: MMs01390864

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1

InChI:

InChI=1/C20H25ClN2O2S/c1-23(18-8-3-2-4-9-18)15-16-7-5-6-10-20(16)22-26(24,25)19-13-11-17(21)12-14-19/h5-7,10-14,18,22H,2-4,8-9,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7119 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -5.1236	SlogP: 5.1717	Reactive groups: 0

Topological Properties
Globularity: 0.266403	Sterimol/B1: 2.60916	Sterimol/B2: 3.99109	Sterimol/B3: 7.12876
Sterimol/B4: 7.54841	Sterimol/L: 13.7267

Surface and Volume Properties
Accessible surface: 582.437	Positive charged surface: 330.615	Negative charged surface: 251.821	Volume: 368.125
Hydrophobic surface: 508.729	Hydrophilic surface: 73.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01390865
ENAMINE-ZINC03353119