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ENAMINE-ZINC03412629

 MMsINC code: MMs01426771
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(=O)(=O)(NCCC#N)c1ccc(cc1)C(OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C21H18N2O4S/c22-13-4-14-23-28(25,26)19-11-9-17(10-12-19)21(24)27-15-18-7-3-6-16-5-1-2-8-20(16)18/h1-3,5-12,23H,4,14-15H2

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Potential Energy
Epot(MMFF94)=59.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.50966  SlogP: 3.65518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419143  Sterimol/B1: 3.41094  Sterimol/B2: 4.8535  Sterimol/B3: 5.06203
  Sterimol/B4: 5.90582  Sterimol/L: 19.4124 
 
 Surface and Volume Properties
  Accessible surface: 666.234  Positive charged surface: 334.738  Negative charged surface: 320.424  Volume: 357.625
  Hydrophobic surface: 462.736  Hydrophilic surface: 203.498
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.