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MAYBRIDGE-ZINC02155490

 MMsINC code: MMs02159014
Type: Neutral
Formula: C14H18N2S
SMILES:   S1\C(\NC(C)(C)C1=C)=N/c1ccc(cc1C)C
InChI:   InChI=1/C14H18N2S/c1-9-6-7-12(10(2)8-9)15-13-16-14(4,5)11(3)17-13/h6-8H,3H2,1-2,4-5H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=43.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.378 g/mol  logS: -4.1333  SlogP: 3.91964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755243  Sterimol/B1: 2.88766  Sterimol/B2: 3.22629  Sterimol/B3: 3.63189
  Sterimol/B4: 6.11014  Sterimol/L: 13.8836 
 
 Surface and Volume Properties
  Accessible surface: 492.378  Positive charged surface: 297.273  Negative charged surface: 195.105  Volume: 253.375
  Hydrophobic surface: 370.787  Hydrophilic surface: 121.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.