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PUBCHEM-ZINC01937590

 MMsINC code: MMs02832734
Type: Neutral
Formula: C14H19NO3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C=C(C)C
InChI:   InChI=1/C14H19NO3S/c1-6-18-14(17)12-9(4)10(5)19-13(12)15-11(16)7-8(2)3/h7H,6H2,1-5H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=68.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.89181  SlogP: 3.44634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439492  Sterimol/B1: 2.10012  Sterimol/B2: 2.46079  Sterimol/B3: 4.60764
  Sterimol/B4: 10.2749  Sterimol/L: 13.7785 
 
 Surface and Volume Properties
  Accessible surface: 551.272  Positive charged surface: 339.698  Negative charged surface: 211.575  Volume: 272.625
  Hydrophobic surface: 468.379  Hydrophilic surface: 82.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.