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ENAMINE-ZINC00177356

 MMsINC code: MMs01226223
Type: Neutral
Formula: C11H15N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(ccn1)C
InChI:   InChI=1/C11H15N3O2S/c1-9-2-3-12-11(13-9)17-8-10(15)14-4-6-16-7-5-14/h2-3H,4-8H2,1H3

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Potential Energy
Epot(MMFF94)=42.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -2.58233  SlogP: 0.73592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288339  Sterimol/B1: 2.82323  Sterimol/B2: 3.29046  Sterimol/B3: 3.29075
  Sterimol/B4: 4.97836  Sterimol/L: 15.7846 
 
 Surface and Volume Properties
  Accessible surface: 481.744  Positive charged surface: 355.783  Negative charged surface: 125.961  Volume: 235.25
  Hydrophobic surface: 374.819  Hydrophilic surface: 106.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.