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ENAMINE-ZINC03478173

 MMsINC code: MMs01464531
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C25H24N2O5S/c1-3-17-27(22-14-8-5-9-15-22)33(30,31)23-16-10-11-20(18-23)25(29)32-19(2)24(28)26-21-12-6-4-7-13-21/h3-16,18-19H,1,17H2,2H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -6.3239  SlogP: 4.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09211  Sterimol/B1: 2.18212  Sterimol/B2: 2.687  Sterimol/B3: 6.8939
  Sterimol/B4: 7.73201  Sterimol/L: 20.3978 
 
 Surface and Volume Properties
  Accessible surface: 769.402  Positive charged surface: 417.216  Negative charged surface: 352.186  Volume: 434.5
  Hydrophobic surface: 586.503  Hydrophilic surface: 182.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.