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ENAMINE-ZINC02659693

 MMsINC code: MMs01281353
Type: Neutral
Formula: C14H20N2O3S
SMILES:   s1cc(nc1NC(=O)CC1CCCC1)CC(OCC)=O
InChI:   InChI=1/C14H20N2O3S/c1-2-19-13(18)8-11-9-20-14(15-11)16-12(17)7-10-5-3-4-6-10/h9-10H,2-8H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=41.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -4.14964  SlogP: 2.76747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405178  Sterimol/B1: 2.46782  Sterimol/B2: 3.62741  Sterimol/B3: 3.73103
  Sterimol/B4: 6.57942  Sterimol/L: 18.5544 
 
 Surface and Volume Properties
  Accessible surface: 570.318  Positive charged surface: 406.208  Negative charged surface: 164.111  Volume: 279.75
  Hydrophobic surface: 450.858  Hydrophilic surface: 119.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.