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PUBCHEM-ZINC02583614

 MMsINC code: MMs02904434
Type: Neutral
Formula: C8H3F4NS
SMILES:   S=C=Nc1cc(ccc1F)C(F)(F)F
InChI:   InChI=1/C8H3F4NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3625 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: 0.0286315  Sterimol/B1: 2.63745  Sterimol/B2: 2.63869  Sterimol/B3: 3.00479
  Sterimol/B4: 4.82731  Sterimol/L: 12.1061 
 
 Surface and Volume Properties
  Accessible surface: 354.85  Positive charged surface: 101.645  Negative charged surface: 253.205  Volume: 160.375
  Hydrophobic surface: 137.605  Hydrophilic surface: 217.245
 
 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.