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APOLLO-ZINC00039569

 MMsINC code: MMs00042147
Type: Neutral
Formula: C7H7F2N3S
SMILES:   S=C(Nc1ccc(F)cc1F)NN
InChI:   InChI=1/C7H7F2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.216 g/mol  logS: -3.13914  SlogP: 1.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329989  Sterimol/B1: 2.20073  Sterimol/B2: 3.00789  Sterimol/B3: 3.97521
  Sterimol/B4: 5.17056  Sterimol/L: 11.9841 
 
 Surface and Volume Properties
  Accessible surface: 363.703  Positive charged surface: 174.414  Negative charged surface: 189.289  Volume: 162
  Hydrophobic surface: 194.428  Hydrophilic surface: 169.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.