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CHEMBLOCK-ZINC00050437

 MMsINC code: MMs00488768
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2OS/c1-2-21-14-9-7-13(8-10-14)12-20-18-16(11-19)15-5-3-4-6-17(15)22-18/h7-10,12H,2-6H2,1H3/b20-12+

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Potential Energy
Epot(MMFF94)=61.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.09196  SlogP: 4.64782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104736  Sterimol/B1: 2.93478  Sterimol/B2: 2.96971  Sterimol/B3: 4.61304
  Sterimol/B4: 5.25463  Sterimol/L: 19.0239 
 
 Surface and Volume Properties
  Accessible surface: 582.742  Positive charged surface: 378.329  Negative charged surface: 204.413  Volume: 308.375
  Hydrophobic surface: 468.095  Hydrophilic surface: 114.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.