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PUBCHEM-ZINC06879014

 MMsINC code: MMs03886127
Type: Neutral
Formula: C22H17F3N4O4S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc
2)c1
InChI:   InChI=1/C22H17F3N4O4S/c1-32-21(31)18-11-5-2-3-7-15(11)34-20(18)27-19(30)13-10-17-26-12(14-6-4-8-33-14)9-16(22(23,24)25)29(17)28-13/h4,6,8-10H,2-3,5,7H2,1H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.462 g/mol  logS: -7.36296  SlogP: 5.41274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010951  Sterimol/B1: 1.98976  Sterimol/B2: 2.44998  Sterimol/B3: 3.74368
  Sterimol/B4: 8.92259  Sterimol/L: 21.5291 
 
 Surface and Volume Properties
  Accessible surface: 733.236  Positive charged surface: 385.703  Negative charged surface: 347.533  Volume: 401.75
  Hydrophobic surface: 525.842  Hydrophilic surface: 207.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.