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KEYORGANICS-ZINC01400616

 MMsINC code: MMs02106216
Type: Neutral
Formula: C14H7F3N2O2S
SMILES:   s1c2c(ncc(c2)C(F)(F)F)c(-c2cccnc2)c1C(O)=O
InChI:   InChI=1/C14H7F3N2O2S/c15-14(16,17)8-4-9-11(19-6-8)10(12(22-9)13(20)21)7-2-1-3-18-5-7/h1-6H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.282 g/mol  logS: -3.94308  SlogP: 4.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599737  Sterimol/B1: 2.40605  Sterimol/B2: 3.03708  Sterimol/B3: 4.3768
  Sterimol/B4: 7.08372  Sterimol/L: 13.2081 
 
 Surface and Volume Properties
  Accessible surface: 488.908  Positive charged surface: 239.332  Negative charged surface: 249.576  Volume: 250.125
  Hydrophobic surface: 272.687  Hydrophilic surface: 216.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02106217
KEYORGANICS-ZINC01400616