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PUBCHEM-ZINC03086221

 MMsINC code: MMs02991738
Type: Neutral
Formula: C9H10F3N5OS
SMILES:   S=C(NNC(=O)Nc1ccccc1C(F)(F)F)NN
InChI:   InChI=1/C9H10F3N5OS/c10-9(11,12)5-3-1-2-4-6(5)14-7(18)16-17-8(19)15-13/h1-4H,13H2,(H2,14,16,18)(H2,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.273 g/mol  logS: -3.54987  SlogP: 1.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030542  Sterimol/B1: 2.42  Sterimol/B2: 3.44436  Sterimol/B3: 4.472
  Sterimol/B4: 4.83262  Sterimol/L: 13.8094 
 
 Surface and Volume Properties
  Accessible surface: 464.135  Positive charged surface: 197.445  Negative charged surface: 266.69  Volume: 224.5
  Hydrophobic surface: 147.111  Hydrophilic surface: 317.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.