MMsINC Database Search


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

MMsINC code: MMs02627500

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1CC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C15H17NOS/c1-2-16(12-13-7-4-3-5-8-13)15(17)11-14-9-6-10-18-14/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7849 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.38827	SlogP: 3.60567	Reactive groups: 0

Topological Properties
Globularity: 0.100849	Sterimol/B1: 2.27888	Sterimol/B2: 3.0375	Sterimol/B3: 3.71187
Sterimol/B4: 8.68527	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 496.156	Positive charged surface: 277.024	Negative charged surface: 219.133	Volume: 263.5
Hydrophobic surface: 451.401	Hydrophilic surface: 44.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.