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PUBCHEM-ZINC00126917

 MMsINC code: MMs02634380
Type: Neutral
Formula: C15H12F3NO2S
SMILES:   S(C(=O)CCN1C=C(C=CC1=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H12F3NO2S/c16-15(17,18)11-6-7-13(20)19(10-11)9-8-14(21)22-12-4-2-1-3-5-12/h1-7,10H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.326 g/mol  logS: -4.7619  SlogP: 3.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298367  Sterimol/B1: 2.18818  Sterimol/B2: 3.96357  Sterimol/B3: 4.43644
  Sterimol/B4: 4.89183  Sterimol/L: 16.4231 
 
 Surface and Volume Properties
  Accessible surface: 538.898  Positive charged surface: 233.185  Negative charged surface: 305.713  Volume: 272.25
  Hydrophobic surface: 341.237  Hydrophilic surface: 197.661
 
 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.