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PUBCHEM-ZINC03091429

 MMsINC code: MMs02992255
Type: Neutral
Formula: C5H8N4OS
SMILES:   S=C1NC(=O)C(NC)=C(N1)N
InChI:   InChI=1/C5H8N4OS/c1-7-2-3(6)8-5(11)9-4(2)10/h7H,1H3,(H4,6,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.212 g/mol  logS: -1.52662  SlogP: -1.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196163  Sterimol/B1: 2.37421  Sterimol/B2: 2.37578  Sterimol/B3: 3.54003
  Sterimol/B4: 4.69919  Sterimol/L: 11.4024 
 
 Surface and Volume Properties
  Accessible surface: 332.516  Positive charged surface: 220.495  Negative charged surface: 112.021  Volume: 144.25
  Hydrophobic surface: 87.7381  Hydrophilic surface: 244.7779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.