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ACROSORGANICS-ZINC04258315

 MMsINC code: MMs00016848
Type: Neutral
Formula: C6H7N5S
SMILES:   S(C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.235809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -3.12722  SlogP: 0.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144783  Sterimol/B1: 2.37441  Sterimol/B2: 2.37598  Sterimol/B3: 2.9313
  Sterimol/B4: 6.36872  Sterimol/L: 10.7709 
 
 Surface and Volume Properties
  Accessible surface: 353.807  Positive charged surface: 246.953  Negative charged surface: 106.854  Volume: 153.875
  Hydrophobic surface: 154.203  Hydrophilic surface: 199.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
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Ions/Tautomers related molecules: no related molecules available.