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ASINEX-ZINC00278087

 MMsINC code: MMs00106542
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2C(C)C)cccc1
InChI:   InChI=1/C17H18N2OS/c1-11(2)17-19-14(12-6-3-4-7-15(12)20-17)10-13(18-19)16-8-5-9-21-16/h3-9,11,14,17H,10H2,1-2H3/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.97346  SlogP: 4.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105328  Sterimol/B1: 2.50695  Sterimol/B2: 3.20551  Sterimol/B3: 3.6455
  Sterimol/B4: 8.72395  Sterimol/L: 13.8858 
 
 Surface and Volume Properties
  Accessible surface: 528.126  Positive charged surface: 297.038  Negative charged surface: 231.088  Volume: 291.25
  Hydrophobic surface: 463.422  Hydrophilic surface: 64.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.