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ENAMINE-ZINC03372014

 MMsINC code: MMs01402422
Type: Neutral
Formula: C22H15NO5S
SMILES:   s1cccc1C(=O)COC(=O)c1cc2c(cc1)C(=O)N(Cc1ccccc1)C2=O
InChI:   InChI=1/C22H15NO5S/c24-18(19-7-4-10-29-19)13-28-22(27)15-8-9-16-17(11-15)21(26)23(20(16)25)12-14-5-2-1-3-6-14/h1-11H,12-13H2

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Potential Energy
Epot(MMFF94)=72.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.43 g/mol  logS: -5.99028  SlogP: 3.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411844  Sterimol/B1: 2.39834  Sterimol/B2: 3.50893  Sterimol/B3: 5.28496
  Sterimol/B4: 5.85197  Sterimol/L: 20.9143 
 
 Surface and Volume Properties
  Accessible surface: 666.27  Positive charged surface: 325.232  Negative charged surface: 341.037  Volume: 360.25
  Hydrophobic surface: 514.982  Hydrophilic surface: 151.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.