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ENAMINE-ZINC03317369

 MMsINC code: MMs01367838
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C15H21NO3S/c1-10-5-3-4-6-12(10)16-13(17)9-19-15(18)14-11(2)7-8-20-14/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,17)/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=47.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.57923  SlogP: 2.90822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079978  Sterimol/B1: 2.32273  Sterimol/B2: 2.92375  Sterimol/B3: 5.29843
  Sterimol/B4: 5.43023  Sterimol/L: 16.2997 
 
 Surface and Volume Properties
  Accessible surface: 549.049  Positive charged surface: 343.321  Negative charged surface: 205.728  Volume: 283.875
  Hydrophobic surface: 467.241  Hydrophilic surface: 81.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.