MMsINC Database Search


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

MMsINC code: MMs01571793

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)NC

InChI:

InChI=1/C15H22N2O3S/c1-11-7-12(2)10-17(9-11)21(19,20)14-6-4-5-13(8-14)15(18)16-3/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,16,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5147 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.60226	SlogP: 1.7128	Reactive groups: 0

Topological Properties
Globularity: 0.16832	Sterimol/B1: 2.49552	Sterimol/B2: 4.01463	Sterimol/B3: 5.9345
Sterimol/B4: 6.65366	Sterimol/L: 13.7218

Surface and Volume Properties
Accessible surface: 515.351	Positive charged surface: 355.477	Negative charged surface: 159.874	Volume: 293.625
Hydrophobic surface: 376.865	Hydrophilic surface: 138.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.