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PUBCHEM-ZINC03964493

 MMsINC code: MMs03085984
Type: Neutral
Formula: C19H20F6N5O5PS
SMILES:   S(c1ccc(OC)cc1)c1nc(nc2n(cnc12)CCOCP(OCC(F)(F)F)(OCC(F)(F)F)
=O)N
InChI:   InChI=1/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 575.427 g/mol  logS: -6.93043  SlogP: 4.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845519  Sterimol/B1: 2.50092  Sterimol/B2: 3.26969  Sterimol/B3: 6.37492
  Sterimol/B4: 6.99842  Sterimol/L: 22.1193 
 
 Surface and Volume Properties
  Accessible surface: 806.789  Positive charged surface: 442.79  Negative charged surface: 363.999  Volume: 434.875
  Hydrophobic surface: 398.768  Hydrophilic surface: 408.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.