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PUBCHEM-ZINC02528084

 MMsINC code: MMs02893864
Type: Neutral
Formula: C7HF4NS
SMILES:   S=C=Nc1c(F)c(F)c(F)cc1F
InChI:   InChI=1/C7HF4NS/c8-3-1-4(9)7(12-2-13)6(11)5(3)10/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.15 g/mol  logS: -3.74839  SlogP: 2.9773  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.87774e-07  Sterimol/B1: 2.33131  Sterimol/B2: 2.33469  Sterimol/B3: 3.47287
  Sterimol/B4: 5.0322  Sterimol/L: 11.0762 
 
 Surface and Volume Properties
  Accessible surface: 324.612  Positive charged surface: 104.198  Negative charged surface: 220.413  Volume: 141.875
  Hydrophobic surface: 213.886  Hydrophilic surface: 110.726
 
 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.