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PUBCHEM-ZINC05474595

 MMsINC code: MMs03279706
Type: Neutral
Formula: C12H18N2OS
SMILES:   S(C(CCOCC)c1ccccc1)C(N)=N
InChI:   InChI=1/C12H18N2OS/c1-2-15-9-8-11(16-12(13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,13,14)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=15.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.355 g/mol  logS: -3.55722  SlogP: 2.87647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991829  Sterimol/B1: 3.55962  Sterimol/B2: 3.71883  Sterimol/B3: 3.78028
  Sterimol/B4: 6.21719  Sterimol/L: 14.2863 
 
 Surface and Volume Properties
  Accessible surface: 489.055  Positive charged surface: 343.294  Negative charged surface: 145.762  Volume: 241.375
  Hydrophobic surface: 333.185  Hydrophilic surface: 155.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.