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ENAMINE-ZINC03478362

 MMsINC code: MMs01464631
Type: Neutral
Formula: C22H19NO5S2
SMILES:   s1cccc1C(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1
InChI:   InChI=1/C22H19NO5S2/c1-2-13-23(18-9-4-3-5-10-18)30(26,27)19-11-6-8-17(15-19)22(25)28-16-20(24)21-12-7-14-29-21/h2-12,14-15H,1,13,16H2

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Potential Energy
Epot(MMFF94)=87.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.528 g/mol  logS: -5.90618  SlogP: 4.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484811  Sterimol/B1: 2.097  Sterimol/B2: 2.82649  Sterimol/B3: 5.34637
  Sterimol/B4: 7.82591  Sterimol/L: 20.8578 
 
 Surface and Volume Properties
  Accessible surface: 681.972  Positive charged surface: 328.955  Negative charged surface: 353.017  Volume: 393.25
  Hydrophobic surface: 523.582  Hydrophilic surface: 158.39
 
 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.