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KEYORGANICS-ZINC04002888

 MMsINC code: MMs02115572
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(C)C=1NC(=O)C(CCOC(=O)c2ccccc2)=C(N=1)C
InChI:   InChI=1/C15H16N2O3S/c1-10-12(13(18)17-15(16-10)21-2)8-9-20-14(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=25.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.08818  SlogP: 2.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060198  Sterimol/B1: 2.04533  Sterimol/B2: 3.43818  Sterimol/B3: 3.94028
  Sterimol/B4: 6.34472  Sterimol/L: 18.5493 
 
 Surface and Volume Properties
  Accessible surface: 554.28  Positive charged surface: 313.346  Negative charged surface: 240.934  Volume: 280.75
  Hydrophobic surface: 396.596  Hydrophilic surface: 157.684
 
 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.