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IFLAB-ZINC04355887

 MMsINC code: MMs02046303
Type: Neutral
Formula: C19H18N2OS
SMILES:   S(Cc1ccccc1)c1nnc(cc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C19H18N2OS/c1-2-22-17-10-8-16(9-11-17)18-12-13-19(21-20-18)23-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3

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Potential Energy
Epot(MMFF94)=83.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.99289  SlogP: 5.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214948  Sterimol/B1: 3.61626  Sterimol/B2: 3.61909  Sterimol/B3: 3.71683
  Sterimol/B4: 4.96226  Sterimol/L: 21.9096 
 
 Surface and Volume Properties
  Accessible surface: 611.441  Positive charged surface: 339.259  Negative charged surface: 266.774  Volume: 318.875
  Hydrophobic surface: 506.668  Hydrophilic surface: 104.773
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.