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ENAMINE-ZINC02851756

 MMsINC code: MMs01287986
Type: Neutral
Formula: C16H16F2N2O3S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)Nc1ccc(OC(F)F)cc1
InChI:   InChI=1/C16H16F2N2O3S/c1-21-13-7-11(8-14(9-13)22-2)20-16(24)19-10-3-5-12(6-4-10)23-15(17)18/h3-9,15H,1-2H3,(H2,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.377 g/mol  logS: -4.7037  SlogP: 4.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298699  Sterimol/B1: 2.60926  Sterimol/B2: 2.81733  Sterimol/B3: 3.93404
  Sterimol/B4: 6.82502  Sterimol/L: 18.288 
 
 Surface and Volume Properties
  Accessible surface: 572.279  Positive charged surface: 362.807  Negative charged surface: 209.472  Volume: 302
  Hydrophobic surface: 381.485  Hydrophilic surface: 190.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.