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ENAMINE-ZINC05796786

 MMsINC code: MMs01639860
Type: Neutral
Formula: C16H12F2N4O2S
SMILES:   S(CC(=O)c1cc(F)c(OC)cc1)c1nnnn1-c1cc(F)ccc1
InChI:   InChI=1/C16H12F2N4O2S/c1-24-15-6-5-10(7-13(15)18)14(23)9-25-16-19-20-21-22(16)12-4-2-3-11(17)8-12/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.36 g/mol  logS: -5.41606  SlogP: 2.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117086  Sterimol/B1: 2.65537  Sterimol/B2: 2.85881  Sterimol/B3: 4.08421
  Sterimol/B4: 5.71432  Sterimol/L: 19.3443 
 
 Surface and Volume Properties
  Accessible surface: 586.031  Positive charged surface: 277.486  Negative charged surface: 274.261  Volume: 299.875
  Hydrophobic surface: 473.692  Hydrophilic surface: 112.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.