MMsINC Database Search


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

MMsINC code: MMs00853263

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1c(n(nc1C)C)C

InChI:

InChI=1/C15H21N3O2S/c1-9-7-10(2)14(11(3)8-9)17-21(19,20)15-12(4)16-18(6)13(15)5/h7-8,17H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4522 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -2.79841	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.321291	Sterimol/B1: 3.78404	Sterimol/B2: 4.41552	Sterimol/B3: 4.58406
Sterimol/B4: 6.16513	Sterimol/L: 12.9174

Surface and Volume Properties
Accessible surface: 501.518	Positive charged surface: 323.195	Negative charged surface: 178.322	Volume: 295.375
Hydrophobic surface: 426.757	Hydrophilic surface: 74.761

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.