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CHEMBRIDGE-ZINC02841909

 MMsINC code: MMs00724736
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CCCC#N)C1=O)cccc2
InChI:   InChI=1/C18H16N2O3S/c19-9-3-4-10-20-14-7-2-1-6-13(14)18(23,17(20)22)12-15(21)16-8-5-11-24-16/h1-2,5-8,11,23H,3-4,10,12H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=65.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -3.64974  SlogP: 3.17058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742195  Sterimol/B1: 2.55057  Sterimol/B2: 3.46055  Sterimol/B3: 3.8363
  Sterimol/B4: 8.97783  Sterimol/L: 16.7705 
 
 Surface and Volume Properties
  Accessible surface: 580.154  Positive charged surface: 306.516  Negative charged surface: 273.638  Volume: 311.375
  Hydrophobic surface: 425.691  Hydrophilic surface: 154.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.