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NCID-ZINC05729452

 MMsINC code: MMs02491140
Type: Neutral
Formula: C20H24F3N5O6S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(NC(OCC)=O)(C(OCC)=O)C(F)(
F)F)cc1
InChI:   InChI=1/C20H24F3N5O6S/c1-5-33-16(29)19(20(21,22)23,27-18(30)34-6-2)26-14-7-9-15(10-8-14)35(31,32)28-17-24-12(3)11-13(4)25-17/h7-11,26H,5-6H2,1-4H3,(H,27,30)(H,24,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.501 g/mol  logS: -5.42549  SlogP: 3.29384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170595  Sterimol/B1: 2.4751  Sterimol/B2: 6.29893  Sterimol/B3: 6.946
  Sterimol/B4: 7.78667  Sterimol/L: 16.268 
 
 Surface and Volume Properties
  Accessible surface: 719.151  Positive charged surface: 407.702  Negative charged surface: 311.45  Volume: 425
  Hydrophobic surface: 437.382  Hydrophilic surface: 281.769
 
 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: 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.