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ENAMINE-ZINC06541639

 MMsINC code: MMs01669360
Type: Neutral
Formula: C17H25N3O2S
SMILES:   s1c2CCCc2c2c1ncnc2NCCCC(OCC)OCC
InChI:   InChI=1/C17H25N3O2S/c1-3-21-14(22-4-2)9-6-10-18-16-15-12-7-5-8-13(12)23-17(15)20-11-19-16/h11,14H,3-10H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=62.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -4.45795  SlogP: 3.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435069  Sterimol/B1: 2.26894  Sterimol/B2: 2.44036  Sterimol/B3: 4.76967
  Sterimol/B4: 9.08505  Sterimol/L: 17.9799 
 
 Surface and Volume Properties
  Accessible surface: 638.34  Positive charged surface: 473.552  Negative charged surface: 159.598  Volume: 330.25
  Hydrophobic surface: 497.207  Hydrophilic surface: 141.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.