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ENAMINE-ZINC06608976

 MMsINC code: MMs01685870
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(CCC(NC(=O)c1occc1)C(=O)NCC=C)C
InChI:   InChI=1/C13H18N2O3S/c1-3-7-14-12(16)10(6-9-19-2)15-13(17)11-5-4-8-18-11/h3-5,8,10H,1,6-7,9H2,2H3,(H,14,16)(H,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -3.14503  SlogP: 1.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522344  Sterimol/B1: 2.44814  Sterimol/B2: 2.77676  Sterimol/B3: 3.56345
  Sterimol/B4: 9.608  Sterimol/L: 16.3873 
 
 Surface and Volume Properties
  Accessible surface: 553.659  Positive charged surface: 309.972  Negative charged surface: 243.687  Volume: 273.875
  Hydrophobic surface: 372.676  Hydrophilic surface: 180.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.