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ENAMINE-ZINC03340113

 MMsINC code: MMs01382614
Type: Neutral
Formula: C18H15F2N3O2S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C18H15F2N3O2S/c1-23-16(13-5-3-2-4-6-13)21-22-18(23)26-11-15(24)12-7-9-14(10-8-12)25-17(19)20/h2-10,17H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.399 g/mol  logS: -6.41969  SlogP: 4.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678661  Sterimol/B1: 2.34002  Sterimol/B2: 2.4789  Sterimol/B3: 2.93208
  Sterimol/B4: 6.86743  Sterimol/L: 20.2336 
 
 Surface and Volume Properties
  Accessible surface: 606.745  Positive charged surface: 314.324  Negative charged surface: 292.421  Volume: 324.75
  Hydrophobic surface: 415.572  Hydrophilic surface: 191.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.