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KEYORGANICS-ZINC01398609

 MMsINC code: MMs02104977
Type: Neutral
Formula: C14H11F3N2OS2
SMILES:   s1ccnc1NC(=O)c1ccccc1SCCC(F)=C(F)F
InChI:   InChI=1/C14H11F3N2OS2/c15-10(12(16)17)5-7-21-11-4-2-1-3-9(11)13(20)19-14-18-6-8-22-14/h1-4,6,8H,5,7H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.381 g/mol  logS: -5.39351  SlogP: 5.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225558  Sterimol/B1: 2.50223  Sterimol/B2: 3.12303  Sterimol/B3: 3.34169
  Sterimol/B4: 8.8882  Sterimol/L: 17.2444 
 
 Surface and Volume Properties
  Accessible surface: 546.235  Positive charged surface: 263.332  Negative charged surface: 282.903  Volume: 276
  Hydrophobic surface: 440.656  Hydrophilic surface: 105.579
 
 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.