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NCID-ZINC01753655

 MMsINC code: MMs02363442
Type: Neutral
Formula: C15H11F3N2O2S
SMILES:   S=C(Nc1ccccc1C(O)=O)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C15H11F3N2O2S/c16-15(17,18)10-6-2-4-8-12(10)20-14(23)19-11-7-3-1-5-9(11)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.325 g/mol  logS: -5.49464  SlogP: 4.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254807  Sterimol/B1: 2.67942  Sterimol/B2: 3.03889  Sterimol/B3: 3.30594
  Sterimol/B4: 6.49268  Sterimol/L: 14.3775 
 
 Surface and Volume Properties
  Accessible surface: 515.576  Positive charged surface: 227.793  Negative charged surface: 287.783  Volume: 272.875
  Hydrophobic surface: 278.816  Hydrophilic surface: 236.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02363443
NCID-ZINC01753655