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NCID-ZINC01656333

 MMsINC code: MMs02294840
Type: Neutral
Formula: C11H14N2OS
SMILES:   S\1CCN(CCO)/C/1=N/c1ccccc1
InChI:   InChI=1/C11H14N2OS/c14-8-6-13-7-9-15-11(13)12-10-4-2-1-3-5-10/h1-5,14H,6-9H2/b12-11-

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Potential Energy
Epot(MMFF94)=40.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -2.56989  SlogP: 1.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774079  Sterimol/B1: 3.01557  Sterimol/B2: 3.43846  Sterimol/B3: 4.18198
  Sterimol/B4: 5.02094  Sterimol/L: 12.5648 
 
 Surface and Volume Properties
  Accessible surface: 434.907  Positive charged surface: 306.643  Negative charged surface: 128.265  Volume: 213.75
  Hydrophobic surface: 338.055  Hydrophilic surface: 96.852
 
 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.