MMsINC Database Search


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

MMsINC code: MMs01259528

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H24N2O2S/c1-5-20(6-2)17-10-8-16(9-11-17)19-23(21,22)18-12-7-14(3)15(4)13-18/h7-13,19H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.49 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.57639	SlogP: 3.95044	Reactive groups: 0

Topological Properties
Globularity: 0.135434	Sterimol/B1: 2.96384	Sterimol/B2: 4.9011	Sterimol/B3: 5.20741
Sterimol/B4: 5.6309	Sterimol/L: 15.421

Surface and Volume Properties
Accessible surface: 587.199	Positive charged surface: 366.771	Negative charged surface: 220.428	Volume: 330.875
Hydrophobic surface: 446.069	Hydrophilic surface: 141.13

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.