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ENAMINE-ZINC03318965

 MMsINC code: MMs01368922
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C15H21NO3S/c1-10-6-11(2)8-16(7-10)13(17)9-19-15(18)14-12(3)4-5-20-14/h4-5,10-11H,6-9H2,1-3H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.95802  SlogP: 2.71782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456529  Sterimol/B1: 2.61355  Sterimol/B2: 3.30504  Sterimol/B3: 3.78627
  Sterimol/B4: 5.98201  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 543.645  Positive charged surface: 338.262  Negative charged surface: 205.383  Volume: 284.25
  Hydrophobic surface: 441.518  Hydrophilic surface: 102.127
 
 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.