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PUBCHEM-ZINC02583616

 MMsINC code: MMs02904435
Type: Neutral
Formula: C8H3F4NS
SMILES:   S=C=Nc1cc(C(F)(F)F)c(F)cc1
InChI:   InChI=1/C8H3F4NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.177 g/mol  logS: -3.92  SlogP: 3.8903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287905  Sterimol/B1: 2.63701  Sterimol/B2: 2.63913  Sterimol/B3: 3.43099
  Sterimol/B4: 4.38804  Sterimol/L: 11.9216 
 
 Surface and Volume Properties
  Accessible surface: 354.857  Positive charged surface: 92.0292  Negative charged surface: 262.827  Volume: 159
  Hydrophobic surface: 141.174  Hydrophilic surface: 213.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.