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CHEMDIV-ZINC00470082

 MMsINC code: MMs00853777
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1cccc1-c1n(c(cc1)CCC(O)=O)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H20N2O2S/c1-20(2)14-5-7-15(8-6-14)21-16(10-12-19(22)23)9-11-17(21)18-4-3-13-24-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=96.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -3.55682  SlogP: 4.28897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1404  Sterimol/B1: 2.20629  Sterimol/B2: 4.94963  Sterimol/B3: 7.02981
  Sterimol/B4: 7.8786  Sterimol/L: 13.2153 
 
 Surface and Volume Properties
  Accessible surface: 591.266  Positive charged surface: 386.568  Negative charged surface: 204.698  Volume: 330.5
  Hydrophobic surface: 490.345  Hydrophilic surface: 100.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00853778
CHEMDIV-ZINC00470082