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ENAMINE-ZINC05210329

 MMsINC code: MMs01596984
Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C17H13F2N3O2S/c18-16(19)24-13-8-6-11(7-9-13)14(23)10-25-17-20-15(21-22-17)12-4-2-1-3-5-12/h1-9,16H,10H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -6.52568  SlogP: 4.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587812  Sterimol/B1: 2.45664  Sterimol/B2: 2.63835  Sterimol/B3: 2.63878
  Sterimol/B4: 8.3097  Sterimol/L: 16.8622 
 
 Surface and Volume Properties
  Accessible surface: 594.2  Positive charged surface: 295.245  Negative charged surface: 298.955  Volume: 306.5
  Hydrophobic surface: 357.919  Hydrophilic surface: 236.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.