MMsINC Database Search


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

MMsINC code: MMs00909512

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S(CCc1ncccc1)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C17H20N2OS/c1-2-14-6-5-8-16(12-14)19-17(20)13-21-11-9-15-7-3-4-10-18-15/h3-8,10,12H,2,9,11,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8136 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.29214	SlogP: 3.55834	Reactive groups: 0

Topological Properties
Globularity: 0.0161262	Sterimol/B1: 2.07983	Sterimol/B2: 2.82614	Sterimol/B3: 3.95419
Sterimol/B4: 6.04628	Sterimol/L: 20.269

Surface and Volume Properties
Accessible surface: 595.175	Positive charged surface: 392.587	Negative charged surface: 202.588	Volume: 304
Hydrophobic surface: 489.732	Hydrophilic surface: 105.443

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.