MMsINC Database Search


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

MMsINC code: MMs02521688

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H21NO4S/c1-3-20-15(17)13-5-4-10-16(11-13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1487 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.8166	SlogP: 1.95882	Reactive groups: 0

Topological Properties
Globularity: 0.145088	Sterimol/B1: 2.95252	Sterimol/B2: 3.52314	Sterimol/B3: 5.15602
Sterimol/B4: 7.50163	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 545.788	Positive charged surface: 355.297	Negative charged surface: 190.491	Volume: 292
Hydrophobic surface: 432.284	Hydrophilic surface: 113.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.