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


NCID-ZINC04809248

 MMsINC code: MMs02409295
Type: Neutral
Formula: C17H18N8O2S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N=Nc2ccc(nc2N)N)cc1
InChI:   InChI=1/C17H18N8O2S/c1-10-9-16(21-11(2)20-10)25-28(26,27)13-5-3-12(4-6-13)23-24-14-7-8-15(18)22-17(14)19/h3-9H,1-2H3,(H4,18,19,22)(H,20,21,25)/b24-23+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
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)=32.9478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.451 g/mol  logS: -3.26546  SlogP: 2.86904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840928  Sterimol/B1: 2.40034  Sterimol/B2: 2.65811  Sterimol/B3: 6.39135
  Sterimol/B4: 7.96926  Sterimol/L: 18.3198 
 
 Surface and Volume Properties
  Accessible surface: 652.626  Positive charged surface: 385.971  Negative charged surface: 266.655  Volume: 347.375
  Hydrophobic surface: 385.098  Hydrophilic surface: 267.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.