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KEYORGANICS-ZINC01389746

 MMsINC code: MMs02098760
Type: Neutral
Formula: C7H9N3O2S
SMILES:   s1ccc(C(=O)NN)c1NC(=O)C
InChI:   InChI=1/C7H9N3O2S/c1-4(11)9-7-5(2-3-13-7)6(12)10-8/h2-3H,8H2,1H3,(H,9,11)(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.234 g/mol  logS: -1.79139  SlogP: 0.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128228  Sterimol/B1: 2.35353  Sterimol/B2: 2.39554  Sterimol/B3: 3.08623
  Sterimol/B4: 6.41797  Sterimol/L: 11.9869 
 
 Surface and Volume Properties
  Accessible surface: 378.943  Positive charged surface: 206.085  Negative charged surface: 172.858  Volume: 169
  Hydrophobic surface: 215.012  Hydrophilic surface: 163.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.