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ENAMINE-ZINC06510154

 MMsINC code: MMs01666603
Type: Neutral
Formula: C18H17NS
SMILES:   s1c2cc(C)c(cc2nc1\C=C\c1ccccc1C)C
InChI:   InChI=1/C18H17NS/c1-12-6-4-5-7-15(12)8-9-18-19-16-10-13(2)14(3)11-17(16)20-18/h4-11H,1-3H3/b9-8+

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Potential Energy
Epot(MMFF94)=78.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.57085  SlogP: 5.39196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583739  Sterimol/B1: 2.05803  Sterimol/B2: 2.51218  Sterimol/B3: 2.51715
  Sterimol/B4: 6.67606  Sterimol/L: 17.1947 
 
 Surface and Volume Properties
  Accessible surface: 539.628  Positive charged surface: 284.621  Negative charged surface: 255.007  Volume: 288.25
  Hydrophobic surface: 508.678  Hydrophilic surface: 30.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.