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ENAMINE-ZINC03416245

 MMsINC code: MMs01429028
Type: Neutral
Formula: C25H25NO6S
SMILES:   S(Oc1ccccc1C(OCC(=O)NC(C)c1ccccc1)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H25NO6S/c1-17-13-14-18(2)23(15-17)33(29,30)32-22-12-8-7-11-21(22)25(28)31-16-24(27)26-19(3)20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.542 g/mol  logS: -6.76601  SlogP: 4.20084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514098  Sterimol/B1: 2.17437  Sterimol/B2: 5.09683  Sterimol/B3: 5.33299
  Sterimol/B4: 6.04703  Sterimol/L: 21.5994 
 
 Surface and Volume Properties
  Accessible surface: 761.285  Positive charged surface: 425.036  Negative charged surface: 336.249  Volume: 431
  Hydrophobic surface: 628.537  Hydrophilic surface: 132.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.