MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00856775

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H26N2O2S/c1-20(2,3)17-9-11-19(12-10-17)25(23,24)22-15-13-21(14-16-22)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.341 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.18861	SlogP: 3.495	Reactive groups: 0

Topological Properties
Globularity: 0.147041	Sterimol/B1: 2.83074	Sterimol/B2: 4.51622	Sterimol/B3: 5.06898
Sterimol/B4: 6.45356	Sterimol/L: 15.0262

Surface and Volume Properties
Accessible surface: 605.97	Positive charged surface: 376.595	Negative charged surface: 229.375	Volume: 353.125
Hydrophobic surface: 482.983	Hydrophilic surface: 122.987

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.