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MMsINC code: MMs02919928

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(cc3)CCCC)CC2)ccc1

InChI:

InChI=1/C20H25ClN2O2S/c1-2-3-5-17-8-10-20(11-9-17)26(24,25)23-14-12-22(13-15-23)19-7-4-6-18(21)16-19/h4,6-11,16H,2-3,5,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.053 kcal/mol

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

Topological Properties
Globularity: 0.0926686	Sterimol/B1: 3.50803	Sterimol/B2: 4.36486	Sterimol/B3: 5.19668
Sterimol/B4: 6.78145	Sterimol/L: 17.5974

Surface and Volume Properties
Accessible surface: 656.957	Positive charged surface: 382.61	Negative charged surface: 274.347	Volume: 369.75
Hydrophobic surface: 564.37	Hydrophilic surface: 92.587

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.