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PUBCHEM-ZINC02384331

 MMsINC code: MMs02886367
Type: Neutral
Formula: C17H19F3N6O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OCC(F)(F)F)n1)N(C)C)c1c(cccc1C)C(OC
)=O
InChI:   InChI=1/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)

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Potential Energy
Epot(MMFF94)=-19.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.435 g/mol  logS: -5.94866  SlogP: 1.90402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108931  Sterimol/B1: 3.59756  Sterimol/B2: 4.04887  Sterimol/B3: 5.55862
  Sterimol/B4: 9.05742  Sterimol/L: 15.3525 
 
 Surface and Volume Properties
  Accessible surface: 702.134  Positive charged surface: 457.048  Negative charged surface: 245.087  Volume: 386.25
  Hydrophobic surface: 422.237  Hydrophilic surface: 279.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.