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PUBCHEM-ZINC02760112

 MMsINC code: MMs02918260
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1c(NC(=O)C2CCCC2)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C16H23NO3S/c1-4-20-16(19)12-9-13(10(2)3)21-15(12)17-14(18)11-7-5-6-8-11/h9-11H,4-8H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.2996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -4.31715  SlogP: 4.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621683  Sterimol/B1: 2.57421  Sterimol/B2: 3.51603  Sterimol/B3: 3.71215
  Sterimol/B4: 10.4974  Sterimol/L: 14.2181 
 
 Surface and Volume Properties
  Accessible surface: 589.8  Positive charged surface: 421.994  Negative charged surface: 167.806  Volume: 303.625
  Hydrophobic surface: 471.838  Hydrophilic surface: 117.962
 
 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.