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ENAMINE-ZINC04602417

 MMsINC code: MMs01550635
Type: Neutral
Formula: C18H14F2N4O3S
SMILES:   S(CC(=O)NCC(=O)Nc1ccc(F)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C18H14F2N4O3S/c19-12-3-1-11(2-4-12)17-23-24-18(27-17)28-10-16(26)21-9-15(25)22-14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,26)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.397 g/mol  logS: -7.73401  SlogP: 2.8618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569308  Sterimol/B1: 2.66415  Sterimol/B2: 2.83537  Sterimol/B3: 2.94808
  Sterimol/B4: 5.97118  Sterimol/L: 23.6594 
 
 Surface and Volume Properties
  Accessible surface: 663.582  Positive charged surface: 333.901  Negative charged surface: 329.681  Volume: 336.5
  Hydrophobic surface: 461.251  Hydrophilic surface: 202.331
 
 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.