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ENAMINE-ZINC03346608

 MMsINC code: MMs01386736
Type: Neutral
Formula: C21H15NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCC(=O)c1oc2c(c1)cccc2)=O
InChI:   InChI=1/C21H15NO6S2/c23-17(19-12-15-4-1-2-5-18(15)28-19)13-27-21(24)14-7-9-16(10-8-14)22-30(25,26)20-6-3-11-29-20/h1-12,22H,13H2

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Potential Energy
Epot(MMFF94)=86.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.484 g/mol  logS: -7.09096  SlogP: 4.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057123  Sterimol/B1: 4.1003  Sterimol/B2: 4.16954  Sterimol/B3: 4.62599
  Sterimol/B4: 5.02222  Sterimol/L: 20.9807 
 
 Surface and Volume Properties
  Accessible surface: 690.941  Positive charged surface: 330.824  Negative charged surface: 354.828  Volume: 373.75
  Hydrophobic surface: 524.012  Hydrophilic surface: 166.929
 
 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.