MMsINC Database Search


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

MMsINC code: MMs00140671

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(N)cc1

InChI:

InChI=1/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9,14H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2338 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.17701	SlogP: 1.9354	Reactive groups: 0

Topological Properties
Globularity: 0.092237	Sterimol/B1: 2.37476	Sterimol/B2: 2.55733	Sterimol/B3: 4.69261
Sterimol/B4: 7.37413	Sterimol/L: 13.5597

Surface and Volume Properties
Accessible surface: 485.572	Positive charged surface: 320.398	Negative charged surface: 165.173	Volume: 255.625
Hydrophobic surface: 327.484	Hydrophilic surface: 158.088

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.