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IFLAB-ZINC01281250

 MMsINC code: MMs01984076
Type: Neutral
Formula: C10H9N3OS
SMILES:   S(Cc1ccccc1)C1=NC(=O)C=NN1
InChI:   InChI=1/C10H9N3OS/c14-9-6-11-13-10(12-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -3.44901  SlogP: 1.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757917  Sterimol/B1: 3.61717  Sterimol/B2: 3.62137  Sterimol/B3: 3.65959
  Sterimol/B4: 4.17885  Sterimol/L: 14.4452 
 
 Surface and Volume Properties
  Accessible surface: 422.622  Positive charged surface: 230.93  Negative charged surface: 191.692  Volume: 200
  Hydrophobic surface: 234.209  Hydrophilic surface: 188.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.