MMsINC Database Search


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

MMsINC code: MMs02493897

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

S(CC)C1C(O)C(OC1CO)n1c2ncncc2nc1

InChI:

InChI=1/C12H16N4O3S/c1-2-20-10-8(4-17)19-12(9(10)18)16-6-15-7-3-13-5-14-11(7)16/h3,5-6,8-10,12,17-18H,2,4H2,1H3/t8-,9+,10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3704 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -2.45217	SlogP: 0.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0629659	Sterimol/B1: 2.49743	Sterimol/B2: 3.0643	Sterimol/B3: 3.69373
Sterimol/B4: 6.82845	Sterimol/L: 15.6277

Surface and Volume Properties
Accessible surface: 507.82	Positive charged surface: 371.213	Negative charged surface: 136.608	Volume: 261.5
Hydrophobic surface: 274.501	Hydrophilic surface: 233.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.