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ENAMINE-ZINC04546215

 MMsINC code: MMs01546444
Type: Neutral
Formula: C18H14F2N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC(C)c1ccc(F)cc1F)=O
InChI:   InChI=1/C18H14F2N2O3S/c1-10(13-4-3-12(19)7-14(13)20)22-17(23)8-25-18(24)11-2-5-15-16(6-11)26-9-21-15/h2-7,9-10H,8H2,1H3,(H,22,23)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.383 g/mol  logS: -5.30936  SlogP: 3.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271861  Sterimol/B1: 2.24926  Sterimol/B2: 2.36823  Sterimol/B3: 4.8631
  Sterimol/B4: 5.84769  Sterimol/L: 20.7418 
 
 Surface and Volume Properties
  Accessible surface: 612.59  Positive charged surface: 320.114  Negative charged surface: 292.476  Volume: 319.375
  Hydrophobic surface: 461.514  Hydrophilic surface: 151.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.