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CHEMBRIDGE-ZINC03017126

 MMsINC code: MMs00752008
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S(CC(=O)c1cc(C)c(OC)cc1)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C20H18N2O3S/c1-13-10-15(8-9-18(13)25-2)17(23)12-26-20-21-16(11-19(24)22-20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=62.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -6.09124  SlogP: 3.44642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593971  Sterimol/B1: 2.38823  Sterimol/B2: 2.5121  Sterimol/B3: 4.4184
  Sterimol/B4: 7.38566  Sterimol/L: 16.1332 
 
 Surface and Volume Properties
  Accessible surface: 622.818  Positive charged surface: 356.918  Negative charged surface: 265.9  Volume: 342.25
  Hydrophobic surface: 458.645  Hydrophilic surface: 164.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.