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KEYORGANICS-ZINC04002884

 MMsINC code: MMs02115569
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(C)C=1NC(=O)C(CCOC(=O)c2cc(ccc2)C)=C(N=1)C
InChI:   InChI=1/C16H18N2O3S/c1-10-5-4-6-12(9-10)15(20)21-8-7-13-11(2)17-16(22-3)18-14(13)19/h4-6,9H,7-8H2,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=28.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.5621  SlogP: 2.66472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613068  Sterimol/B1: 2.50935  Sterimol/B2: 3.21799  Sterimol/B3: 5.30531
  Sterimol/B4: 5.59588  Sterimol/L: 19.1179 
 
 Surface and Volume Properties
  Accessible surface: 585.028  Positive charged surface: 336.967  Negative charged surface: 248.061  Volume: 300.25
  Hydrophobic surface: 426.932  Hydrophilic surface: 158.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.