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CHEMBRIDGE-ZINC01125650

 MMsINC code: MMs00665694
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S1\C(\NC(=O)C1CC(=O)c1ccc(cc1)C)=N\C(=O)C
InChI:   InChI=1/C14H14N2O3S/c1-8-3-5-10(6-4-8)11(18)7-12-13(19)16-14(20-12)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,15,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.29163  SlogP: 1.70192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064165  Sterimol/B1: 2.69046  Sterimol/B2: 3.53774  Sterimol/B3: 4.58036
  Sterimol/B4: 6.23674  Sterimol/L: 16.5777 
 
 Surface and Volume Properties
  Accessible surface: 522.62  Positive charged surface: 293.045  Negative charged surface: 229.575  Volume: 261.125
  Hydrophobic surface: 343.741  Hydrophilic surface: 178.879
 
 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.