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NCID-ZINC01621849

 MMsINC code: MMs02269694
Type: Neutral
Formula: C5H4N4O2S
SMILES:   S=C1NC2=C(NC(=O)NC2=O)N1
InChI:   InChI=1/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.72081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.179 g/mol  logS: -2.21263  SlogP: -1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.88822e-07  Sterimol/B1: 2.33173  Sterimol/B2: 2.33427  Sterimol/B3: 3.66047
  Sterimol/B4: 4.31163  Sterimol/L: 11.3152 
 
 Surface and Volume Properties
  Accessible surface: 321.825  Positive charged surface: 165.156  Negative charged surface: 156.669  Volume: 135.75
  Hydrophobic surface: 9.23885  Hydrophilic surface: 312.58615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.