MMsINC Database Search


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

MMsINC code: MMs02517596

Type: Neutral
Formula: C₁₅H₂₁NO₂S

SMILES:

S1CC(=O)N(CC1C(O)CCC)Cc1ccccc1

InChI:

InChI=1/C15H21NO2S/c1-2-6-13(17)14-10-16(15(18)11-19-14)9-12-7-4-3-5-8-12/h3-5,7-8,13-14,17H,2,6,9-11H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3594 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.4074	SlogP: 2.558	Reactive groups: 0

Topological Properties
Globularity: 0.0762312	Sterimol/B1: 2.85262	Sterimol/B2: 4.26743	Sterimol/B3: 4.35754
Sterimol/B4: 5.46111	Sterimol/L: 15.6628

Surface and Volume Properties
Accessible surface: 515.263	Positive charged surface: 347.678	Negative charged surface: 167.585	Volume: 276.5
Hydrophobic surface: 402.318	Hydrophilic surface: 112.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.