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IFLAB-ZINC04134658

 MMsINC code: MMs02019515
Type: Neutral
Formula: C18H12F3NO3S
SMILES:   s1c2c(cccc2)c(NC(=O)c2cc(ccc2)C(F)(F)F)c1C(OC)=O
InChI:   InChI=1/C18H12F3NO3S/c1-25-17(24)15-14(12-7-2-3-8-13(12)26-15)22-16(23)10-5-4-6-11(9-10)18(19,20)21/h2-9H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.358 g/mol  logS: -6.4465  SlogP: 5.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422334  Sterimol/B1: 2.02252  Sterimol/B2: 3.24297  Sterimol/B3: 3.53237
  Sterimol/B4: 10.8669  Sterimol/L: 14.862 
 
 Surface and Volume Properties
  Accessible surface: 580.959  Positive charged surface: 269.046  Negative charged surface: 307.282  Volume: 309.875
  Hydrophobic surface: 419.567  Hydrophilic surface: 161.392
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.