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ENAMINE-ZINC05014561

 MMsINC code: MMs01574409
Type: Neutral
Formula: C12H18N2O3S2
SMILES:   s1cc(nc1SCC(=O)NC(C)C)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S2/c1-4-17-11(16)5-9-6-18-12(14-9)19-7-10(15)13-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=36.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.419 g/mol  logS: -3.62797  SlogP: 1.86537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190459  Sterimol/B1: 2.48008  Sterimol/B2: 3.06485  Sterimol/B3: 3.16725
  Sterimol/B4: 6.2434  Sterimol/L: 19.3764 
 
 Surface and Volume Properties
  Accessible surface: 573.75  Positive charged surface: 362.023  Negative charged surface: 211.727  Volume: 278.875
  Hydrophobic surface: 373.377  Hydrophilic surface: 200.373
 
 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.