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CHEMDIV-ZINC06795342

 MMsINC code: MMs01025061
Type: Neutral
Formula: C18H20N2O2S
SMILES:   s1cccc1CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C18H20N2O2S/c1-3-20-16-9-12(2)6-7-14(16)15(17(20)18(21)22)11-19-10-13-5-4-8-23-13/h4-9,19H,3,10-11H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=34.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -3.80731  SlogP: 4.81832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899093  Sterimol/B1: 3.27322  Sterimol/B2: 3.57412  Sterimol/B3: 3.71413
  Sterimol/B4: 8.25902  Sterimol/L: 15.1357 
 
 Surface and Volume Properties
  Accessible surface: 584.864  Positive charged surface: 348.093  Negative charged surface: 232.399  Volume: 318.75
  Hydrophobic surface: 467.663  Hydrophilic surface: 117.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.