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KEYORGANICS-ZINC01400616

 MMsINC code: MMs02106217
Type: Ionized
Formula: C14H6F3N2O2S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.274 g/mol  logS: -4.20353  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058087  Sterimol/B1: 2.21639  Sterimol/B2: 3.16593  Sterimol/B3: 4.17817
  Sterimol/B4: 6.10772  Sterimol/L: 13.6017 
 
 Surface and Volume Properties
  Accessible surface: 481.606  Positive charged surface: 193.953  Negative charged surface: 287.654  Volume: 247.125
  Hydrophobic surface: 270.096  Hydrophilic surface: 211.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02106216
KEYORGANICS-ZINC01400616