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ENAMINE-ZINC06228970

 MMsINC code: MMs01659982
Type: Neutral
Formula: C13H17N3OS
SMILES:   S1CC(=NN=C1NCCCOC)c1ccccc1
InChI:   InChI=1/C13H17N3OS/c1-17-9-5-8-14-13-16-15-12(10-18-13)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=61.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.70491  SlogP: 2.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139824  Sterimol/B1: 2.50297  Sterimol/B2: 3.25614  Sterimol/B3: 3.66354
  Sterimol/B4: 5.5221  Sterimol/L: 18.6149 
 
 Surface and Volume Properties
  Accessible surface: 527.694  Positive charged surface: 358.915  Negative charged surface: 168.778  Volume: 255.5
  Hydrophobic surface: 414.246  Hydrophilic surface: 113.448
 
 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.