logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02879547

 MMsINC code: MMs02951825
Type: Tautomer
Formula: C13H17N5O2S
SMILES:   S(\C(=C(\O)/C)\C(=O)C)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C13H17N5O2S/c1-5-9-6(2)15-12(14)16-11(9)18-13(17-18)21-10(7(3)19)8(4)20/h19H,5H2,1-4H3,(H2,14,15,16)/b10-7-

Download   format file 
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=121.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.378 g/mol  logS: -4.00169  SlogP: 2.13229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109461  Sterimol/B1: 2.53416  Sterimol/B2: 3.28603  Sterimol/B3: 5.7543
  Sterimol/B4: 8.06083  Sterimol/L: 15.3612 
 
 Surface and Volume Properties
  Accessible surface: 552.883  Positive charged surface: 337.482  Negative charged surface: 215.401  Volume: 282
  Hydrophobic surface: 296.294  Hydrophilic surface: 256.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs02951824
PUBCHEM-ZINC02879547