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ENAMINE-ZINC06786862

 MMsINC code: MMs01696850
Type: Neutral
Formula: C14H20N2O3S2
SMILES:   s1cc(nc1SCC(=O)NC1CCCC1)CC(OCC)=O
InChI:   InChI=1/C14H20N2O3S2/c1-2-19-13(18)7-11-8-20-14(16-11)21-9-12(17)15-10-5-3-4-6-10/h8,10H,2-7,9H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=43.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.457 g/mol  logS: -3.92947  SlogP: 2.39957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241663  Sterimol/B1: 2.50642  Sterimol/B2: 3.31441  Sterimol/B3: 3.47969
  Sterimol/B4: 6.23671  Sterimol/L: 20.1469 
 
 Surface and Volume Properties
  Accessible surface: 611.404  Positive charged surface: 399.576  Negative charged surface: 211.828  Volume: 299.125
  Hydrophobic surface: 454.738  Hydrophilic surface: 156.666
 
 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.