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ENAMINE-ZINC03305948

 MMsINC code: MMs01361142
Type: Neutral
Formula: C13H18N2O3S
SMILES:   s1ccnc1N(C(=O)C(OCC)=O)C1CCCCC1
InChI:   InChI=1/C13H18N2O3S/c1-2-18-12(17)11(16)15(13-14-8-9-19-13)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3

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Potential Energy
Epot(MMFF94)=166.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -3.15887  SlogP: 2.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119914  Sterimol/B1: 2.80703  Sterimol/B2: 3.61986  Sterimol/B3: 3.71457
  Sterimol/B4: 8.02893  Sterimol/L: 14.5971 
 
 Surface and Volume Properties
  Accessible surface: 495.376  Positive charged surface: 340.391  Negative charged surface: 154.985  Volume: 256.875
  Hydrophobic surface: 411.516  Hydrophilic surface: 83.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.