MMsINC Database Search


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

MMsINC code: MMs00840179

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-4-19-14-8-10-15(11-9-14)20(17,18)16-12(2)6-5-7-13(16)3/h8-13H,4-7H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1118 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.0846	SlogP: 3.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0945892	Sterimol/B1: 2.54264	Sterimol/B2: 4.25613	Sterimol/B3: 4.69784
Sterimol/B4: 5.36561	Sterimol/L: 15.6383

Surface and Volume Properties
Accessible surface: 518.803	Positive charged surface: 339.016	Negative charged surface: 179.787	Volume: 286
Hydrophobic surface: 405.697	Hydrophilic surface: 113.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.