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IBS-ZINC03187127

 MMsINC code: MMs01870668
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(NNC(=O)c1oc2c(c1)cccc2)c1ccc(OCCC)cc1
InChI:   InChI=1/C18H18N2O5S/c1-2-11-24-14-7-9-15(10-8-14)26(22,23)20-19-18(21)17-12-13-5-3-4-6-16(13)25-17/h3-10,12,20H,2,11H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=94.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.7355  SlogP: 2.8449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310921  Sterimol/B1: 2.69762  Sterimol/B2: 3.49683  Sterimol/B3: 3.50293
  Sterimol/B4: 10.3531  Sterimol/L: 16.7995 
 
 Surface and Volume Properties
  Accessible surface: 644.008  Positive charged surface: 357.527  Negative charged surface: 280.919  Volume: 332.25
  Hydrophobic surface: 475.217  Hydrophilic surface: 168.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.