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KEYORGANICS-ZINC01402028

 MMsINC code: MMs02107132
Type: Neutral
Formula: C16H16FNO2S
SMILES:   S(=O)(=O)(NCc1ccc(F)cc1)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C16H16FNO2S/c1-13-2-4-14(5-3-13)10-11-21(19,20)18-12-15-6-8-16(17)9-7-15/h2-11,18H,12H2,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.373 g/mol  logS: -3.97627  SlogP: 3.49082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523492  Sterimol/B1: 2.75581  Sterimol/B2: 3.00018  Sterimol/B3: 3.6696
  Sterimol/B4: 6.50224  Sterimol/L: 17.5346 
 
 Surface and Volume Properties
  Accessible surface: 560.726  Positive charged surface: 272.181  Negative charged surface: 288.545  Volume: 282
  Hydrophobic surface: 471.173  Hydrophilic surface: 89.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.