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PUBCHEM-ZINC06491836

 MMsINC code: MMs03765467
Type: Neutral
Formula: C8H7N5O3S
SMILES:   s1cc(nc1N=NC=1C(=O)NC(=O)NC=1O)C
InChI:   InChI=1/C8H7N5O3S/c1-3-2-17-8(9-3)13-12-4-5(14)10-7(16)11-6(4)15/h2H,1H3,(H3,10,11,14,15,16)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.242 g/mol  logS: -2.08993  SlogP: 1.10172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472914  Sterimol/B1: 2.18777  Sterimol/B2: 2.51216  Sterimol/B3: 3.28644
  Sterimol/B4: 5.18401  Sterimol/L: 14.8378 
 
 Surface and Volume Properties
  Accessible surface: 439.486  Positive charged surface: 240.084  Negative charged surface: 199.403  Volume: 197.125
  Hydrophobic surface: 211.707  Hydrophilic surface: 227.779
 
 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
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Ions/Tautomers related molecules: no related molecules available.