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ENAMINE-ZINC02625403

 MMsINC code: MMs01258364
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2c(nc1CCC(OC(C(=O)Nc1ccccc1)C)=O)cccc2
InChI:   InChI=1/C19H18N2O3S/c1-13(19(23)20-14-7-3-2-4-8-14)24-18(22)12-11-17-21-15-9-5-6-10-16(15)25-17/h2-10,13H,11-12H2,1H3,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.55057  SlogP: 3.79927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259946  Sterimol/B1: 2.17877  Sterimol/B2: 2.80132  Sterimol/B3: 4.31837
  Sterimol/B4: 7.48552  Sterimol/L: 20.909 
 
 Surface and Volume Properties
  Accessible surface: 644.899  Positive charged surface: 363.428  Negative charged surface: 281.471  Volume: 332
  Hydrophobic surface: 531.964  Hydrophilic surface: 112.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.