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ENAMINE-ZINC02639816

 MMsINC code: MMs01268360
Type: Neutral
Formula: C24H18F3NO6S
SMILES:   S(=O)(=O)(NCCC(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O)c1cc(ccc1)C(
F)(F)F
InChI:   InChI=1/C24H18F3NO6S/c25-24(26,27)17-5-3-6-18(13-17)35(31,32)28-11-10-21(29)33-14-16-12-22(30)34-20-9-8-15-4-1-2-7-19(15)23(16)20/h1-9,12-13,28H,10-11,14H2

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Potential Energy
Epot(MMFF94)=99.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.469 g/mol  logS: -7.63743  SlogP: 4.3843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327958  Sterimol/B1: 2.53658  Sterimol/B2: 3.9733  Sterimol/B3: 4.23052
  Sterimol/B4: 9.78746  Sterimol/L: 18.974 
 
 Surface and Volume Properties
  Accessible surface: 735.271  Positive charged surface: 324.171  Negative charged surface: 402.257  Volume: 411
  Hydrophobic surface: 452.699  Hydrophilic surface: 282.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.