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MMsINC code: MMs00555733

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1C

InChI:

InChI=1/C18H21ClN2O2S/c1-15-13-17(7-8-18(15)19)24(22,23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1132 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.00783	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.0936246	Sterimol/B1: 2.06309	Sterimol/B2: 4.23005	Sterimol/B3: 4.30231
Sterimol/B4: 7.21787	Sterimol/L: 16.5633

Surface and Volume Properties
Accessible surface: 601.708	Positive charged surface: 341.236	Negative charged surface: 260.472	Volume: 334.125
Hydrophobic surface: 540.554	Hydrophilic surface: 61.154

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

MMs00555734
CHEMBLOCK-ZINC04537315