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ENAMINE-ZINC03275277

 MMsINC code: MMs01344897
Type: Neutral
Formula: C22H17NO2S
SMILES:   s1c2c(nc1COC(=O)C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C22H17NO2S/c24-22(25-15-20-23-18-13-7-8-14-19(18)26-20)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,15H2

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Potential Energy
Epot(MMFF94)=101.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.449 g/mol  logS: -5.75537  SlogP: 5.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911955  Sterimol/B1: 3.00676  Sterimol/B2: 3.4877  Sterimol/B3: 4.41215
  Sterimol/B4: 7.78493  Sterimol/L: 18.0743 
 
 Surface and Volume Properties
  Accessible surface: 635.525  Positive charged surface: 337.743  Negative charged surface: 297.782  Volume: 342.25
  Hydrophobic surface: 583.682  Hydrophilic surface: 51.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.