MMsINC Database Search


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MMsINC code: MMs03679985

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCN(CC)c1cc(ccc1)C)c1ccc(cc1)CCC

InChI:

InChI=1/C20H28N2O2S/c1-4-7-18-10-12-20(13-11-18)25(23,24)21-14-15-22(5-2)19-9-6-8-17(3)16-19/h6,8-13,16,21H,4-5,7,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.817 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.2501	SlogP: 3.75229	Reactive groups: 0

Topological Properties
Globularity: 0.0816752	Sterimol/B1: 2.80841	Sterimol/B2: 3.92883	Sterimol/B3: 4.9201
Sterimol/B4: 8.22508	Sterimol/L: 17.1749

Surface and Volume Properties
Accessible surface: 665.507	Positive charged surface: 413.726	Negative charged surface: 251.781	Volume: 367.125
Hydrophobic surface: 525.732	Hydrophilic surface: 139.775

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.