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PUBCHEM-ZINC06050861

 MMsINC code: MMs03515388
Type: Neutral
Formula: C17H31NO3S
SMILES:   S1CC(N(C(=O)CCCCCC)C1CCC)C(OCCC)=O
InChI:   InChI=1/C17H31NO3S/c1-4-7-8-9-11-15(19)18-14(17(20)21-12-6-3)13-22-16(18)10-5-2/h14,16H,4-13H2,1-3H3/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=68.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.505 g/mol  logS: -4.92993  SlogP: 3.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568034  Sterimol/B1: 2.08706  Sterimol/B2: 3.50977  Sterimol/B3: 3.62876
  Sterimol/B4: 10.8142  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 655.358  Positive charged surface: 489.22  Negative charged surface: 166.138  Volume: 342.625
  Hydrophobic surface: 509.649  Hydrophilic surface: 145.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.