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APOLLO-ZINC02153985

 MMsINC code: MMs00050634
Type: Neutral
Formula: C23H21F6N2O4PS
SMILES:   S=P(Oc1nc(nc(C)c1Oc1cc(ccc1)C(F)(F)F)-c1ccc(cc1)C(F)(F)F)(OC
C)OCC
InChI:   InChI=1/C23H21F6N2O4PS/c1-4-32-36(37,33-5-2)35-21-19(34-18-8-6-7-17(13-18)23(27,28)29)14(3)30-20(31-21)15-9-11-16(12-10-15)22(24,25)26/h6-13H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.459 g/mol  logS: -9.5847  SlogP: 8.58122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870347  Sterimol/B1: 2.34753  Sterimol/B2: 4.1201  Sterimol/B3: 4.35734
  Sterimol/B4: 10.1285  Sterimol/L: 18.3677 
 
 Surface and Volume Properties
  Accessible surface: 798.499  Positive charged surface: 356.55  Negative charged surface: 436.542  Volume: 452.625
  Hydrophobic surface: 471.504  Hydrophilic surface: 326.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.