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PUBCHEM-ZINC00873583

 MMsINC code: MMs02740264
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1NCC)CC(OCC)=O
InChI:   InChI=1/C9H14N2O2S/c1-3-10-9-11-7(6-14-9)5-8(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=15.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.90325  SlogP: 1.68047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310337  Sterimol/B1: 2.35851  Sterimol/B2: 2.98976  Sterimol/B3: 3.09171
  Sterimol/B4: 6.37504  Sterimol/L: 15.2416 
 
 Surface and Volume Properties
  Accessible surface: 454.003  Positive charged surface: 312.797  Negative charged surface: 141.206  Volume: 203.5
  Hydrophobic surface: 324.098  Hydrophilic surface: 129.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.