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PUBCHEM-ZINC00720072

 MMsINC code: MMs02732927
Type: Neutral
Formula: C21H17ClF2N4O4S
SMILES:   ClC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1sc(C)c(C)c1C(OCC
)=O
InChI:   InChI=1/C21H17ClF2N4O4S/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-9H,4H2,1-3H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.906 g/mol  logS: -7.51681  SlogP: 5.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202094  Sterimol/B1: 2.10626  Sterimol/B2: 2.54117  Sterimol/B3: 5.56918
  Sterimol/B4: 10.115  Sterimol/L: 20.076 
 
 Surface and Volume Properties
  Accessible surface: 745.354  Positive charged surface: 334.758  Negative charged surface: 410.596  Volume: 404.875
  Hydrophobic surface: 503.915  Hydrophilic surface: 241.439
 
 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.