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ENAMINE-ZINC03359317

 MMsINC code: MMs01394859
Type: Neutral
Formula: C23H22F3NO7S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC1=CC(Oc2c1ccc(O)c2)=O)=O)c1cc(ccc1)
C(F)(F)F
InChI:   InChI=1/C23H22F3NO7S/c1-13(2)8-19(27-35(31,32)17-5-3-4-15(10-17)23(24,25)26)22(30)33-12-14-9-21(29)34-20-11-16(28)6-7-18(14)20/h3-7,9-11,13,19,27-28H,8,12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.489 g/mol  logS: -7.0751  SlogP: 3.9613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137847  Sterimol/B1: 2.15017  Sterimol/B2: 2.98229  Sterimol/B3: 5.67302
  Sterimol/B4: 10.6182  Sterimol/L: 16.419 
 
 Surface and Volume Properties
  Accessible surface: 715.288  Positive charged surface: 349.932  Negative charged surface: 365.357  Volume: 423.25
  Hydrophobic surface: 384.285  Hydrophilic surface: 331.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.