MMsINC Database Search


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MMsINC code: MMs02563771

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C20H28N2O2S/c1-3-5-16-22(17-6-4-2)19-12-14-20(15-13-19)25(23,24)21-18-10-8-7-9-11-18/h7-15,21H,3-6,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8605 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.06253	SlogP: 4.894	Reactive groups: 0

Topological Properties
Globularity: 0.0835267	Sterimol/B1: 3.48695	Sterimol/B2: 3.90776	Sterimol/B3: 3.91243
Sterimol/B4: 10.1039	Sterimol/L: 16.5082

Surface and Volume Properties
Accessible surface: 657.99	Positive charged surface: 429.02	Negative charged surface: 228.97	Volume: 365.875
Hydrophobic surface: 517.362	Hydrophilic surface: 140.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.