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NCID-ZINC01678074

 MMsINC code: MMs02312951
Type: Neutral
Formula: C5H4N4O2S
SMILES:   S=C1NC(=O)NC=2NC(=O)NC1=2
InChI:   InChI=1/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/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)=-4.27993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.179 g/mol  logS: -2.24927  SlogP: -0.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.50292e-07  Sterimol/B1: 2.33056  Sterimol/B2: 2.33544  Sterimol/B3: 4.32855
  Sterimol/B4: 4.72314  Sterimol/L: 10.2166 
 
 Surface and Volume Properties
  Accessible surface: 314.514  Positive charged surface: 162.446  Negative charged surface: 152.068  Volume: 136.75
  Hydrophobic surface: 8.39632  Hydrophilic surface: 306.11768
 
 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.