MMsINC Database Search


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

MMsINC code: MMs02630708

Type: Neutral
Formula: C₁₂H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0974 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -2.2874	SlogP: 1.47644	Reactive groups: 0

Topological Properties
Globularity: 0.171281	Sterimol/B1: 2.532	Sterimol/B2: 4.87954	Sterimol/B3: 5.09593
Sterimol/B4: 6.04175	Sterimol/L: 13.2291

Surface and Volume Properties
Accessible surface: 480.013	Positive charged surface: 278.257	Negative charged surface: 201.756	Volume: 246.625
Hydrophobic surface: 309.403	Hydrophilic surface: 170.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.