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PUBCHEM-ZINC02807359

 MMsINC code: MMs02931311
Type: Neutral
Formula: C14H13FN2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccccc1F)c1ccc(cc1)C
InChI:   InChI=1/C14H13FN2O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-10-12-4-2-3-5-14(12)15/h2-10,17H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.28154  SlogP: 2.44652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927948  Sterimol/B1: 2.38345  Sterimol/B2: 2.58288  Sterimol/B3: 4.8636
  Sterimol/B4: 7.809  Sterimol/L: 14.4068 
 
 Surface and Volume Properties
  Accessible surface: 509.576  Positive charged surface: 271.894  Negative charged surface: 237.682  Volume: 257.25
  Hydrophobic surface: 401.193  Hydrophilic surface: 108.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.