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NCID-ZINC05729441

 MMsINC code: MMs02491136
Type: Neutral
Formula: C20H24F3N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(NC(=O)CC)(C(OCC)=O)C(F)(F
)F)cc1
InChI:   InChI=1/C20H24F3N5O5S/c1-5-16(29)27-19(20(21,22)23,17(30)33-6-2)26-14-7-9-15(10-8-14)34(31,32)28-18-24-12(3)11-13(4)25-18/h7-11,26H,5-6H2,1-4H3,(H,27,29)(H,24,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.502 g/mol  logS: -5.23059  SlogP: 3.07394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175118  Sterimol/B1: 2.54407  Sterimol/B2: 5.15645  Sterimol/B3: 6.99766
  Sterimol/B4: 7.35714  Sterimol/L: 16.3869 
 
 Surface and Volume Properties
  Accessible surface: 692.934  Positive charged surface: 383.426  Negative charged surface: 309.508  Volume: 416.125
  Hydrophobic surface: 417.157  Hydrophilic surface: 275.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.