MMsINC Database Search


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

MMsINC code: MMs00165277

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(n(nc1C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C13H17N3O2S/c1-9-5-7-12(8-6-9)19(17,18)15-13-10(2)14-16(4)11(13)3/h5-8,15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4386 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -2.47747	SlogP: 2.50536	Reactive groups: 0

Topological Properties
Globularity: 0.220989	Sterimol/B1: 3.12144	Sterimol/B2: 4.09522	Sterimol/B3: 4.82
Sterimol/B4: 6.12446	Sterimol/L: 12.7462

Surface and Volume Properties
Accessible surface: 488.485	Positive charged surface: 307.401	Negative charged surface: 181.084	Volume: 262.125
Hydrophobic surface: 396.8	Hydrophilic surface: 91.685

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

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.