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ENAMINE-ZINC03245707

 MMsINC code: MMs01327497
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1cccc1CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C16H23NO3S/c1-11-5-3-7-14(12(11)2)17-15(18)10-20-16(19)9-13-6-4-8-21-13/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H,17,18)/t11-,12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=59.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.99545  SlogP: 2.77467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401888  Sterimol/B1: 2.28701  Sterimol/B2: 2.52847  Sterimol/B3: 4.23004
  Sterimol/B4: 5.64936  Sterimol/L: 18.8829 
 
 Surface and Volume Properties
  Accessible surface: 577.62  Positive charged surface: 369.211  Negative charged surface: 208.409  Volume: 300.125
  Hydrophobic surface: 466.105  Hydrophilic surface: 111.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.