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MMsINC code: MMs03679884

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1ccc(N2CCN(S(=O)(=O)c3ccc(cc3)CCCC)CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.207 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -5.9229	SlogP: 4.19347	Reactive groups: 0

Topological Properties
Globularity: 0.0323251	Sterimol/B1: 3.56059	Sterimol/B2: 3.73043	Sterimol/B3: 3.77572
Sterimol/B4: 4.37905	Sterimol/L: 23.0453

Surface and Volume Properties
Accessible surface: 659.667	Positive charged surface: 387.955	Negative charged surface: 271.712	Volume: 370.125
Hydrophobic surface: 570.591	Hydrophilic surface: 89.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.