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PUBCHEM-ZINC00558287

 MMsINC code: MMs02702496
Type: Neutral
Formula: C8H5F2NOS
SMILES:   S=C=Nc1ccccc1OC(F)F
InChI:   InChI=1/C8H5F2NOS/c9-8(10)12-7-4-2-1-3-6(7)11-5-13/h1-4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.196 g/mol  logS: -2.70272  SlogP: 3.4422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289701  Sterimol/B1: 2.63682  Sterimol/B2: 2.6393  Sterimol/B3: 2.74166
  Sterimol/B4: 6.40877  Sterimol/L: 11.3619 
 
 Surface and Volume Properties
  Accessible surface: 358.104  Positive charged surface: 142.535  Negative charged surface: 215.569  Volume: 159.875
  Hydrophobic surface: 161.195  Hydrophilic surface: 196.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.