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ASINEX-ZINC00134159

 MMsINC code: MMs00080782
Type: Neutral
Formula: C20H18N2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1ccccc1)Cc1cc(ccc1)C
InChI:   InChI=1/C20H18N2OS/c1-15-6-5-9-17(12-15)13-18-14-21-20(24-18)22-19(23)11-10-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H,21,22,23)/b11-10+

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Potential Energy
Epot(MMFF94)=66.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -5.76183  SlogP: 4.69419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488255  Sterimol/B1: 2.17023  Sterimol/B2: 3.23696  Sterimol/B3: 4.89643
  Sterimol/B4: 6.54022  Sterimol/L: 19.932 
 
 Surface and Volume Properties
  Accessible surface: 625.555  Positive charged surface: 351.69  Negative charged surface: 273.865  Volume: 328.125
  Hydrophobic surface: 553.501  Hydrophilic surface: 72.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.