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CHEMBLOCK-ZINC00029441

 MMsINC code: MMs00485604
Type: Neutral
Formula: C15H16FNO2S
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H16FNO2S/c1-10-8-11(2)15(12(3)9-10)20(18,19)17-14-7-5-4-6-13(14)16/h4-9,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.362 g/mol  logS: -4.13656  SlogP: 3.55176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29407  Sterimol/B1: 2.50849  Sterimol/B2: 3.40263  Sterimol/B3: 5.52499
  Sterimol/B4: 6.28984  Sterimol/L: 12.2251 
 
 Surface and Volume Properties
  Accessible surface: 473.656  Positive charged surface: 256.251  Negative charged surface: 217.406  Volume: 262
  Hydrophobic surface: 412.094  Hydrophilic surface: 61.562
 
 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.