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NCID-ZINC01614017

 MMsINC code: MMs02263975
Type: Neutral
Formula: C5H6N4O2S
SMILES:   s1ccnc1NC(=O)C(=O)NN
InChI:   InChI=1/C5H6N4O2S/c6-9-4(11)3(10)8-5-7-1-2-12-5/h1-2H,6H2,(H,9,11)(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.195 g/mol  logS: -1.31683  SlogP: -0.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279955  Sterimol/B1: 2.12561  Sterimol/B2: 2.24439  Sterimol/B3: 2.47234
  Sterimol/B4: 4.6771  Sterimol/L: 13.0485 
 
 Surface and Volume Properties
  Accessible surface: 358.492  Positive charged surface: 203.956  Negative charged surface: 154.536  Volume: 146.875
  Hydrophobic surface: 147.007  Hydrophilic surface: 211.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.