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ASINEX-ZINC00134164

 MMsINC code: MMs00080785
Type: Neutral
Formula: C20H18N2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C20H18N2OS/c1-15-7-9-17(10-8-15)13-18-14-21-20(24-18)22-19(23)12-11-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,21,22,23)/b12-11+

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Potential Energy
Epot(MMFF94)=66.9489 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: 0.0536346  Sterimol/B1: 2.33902  Sterimol/B2: 3.12164  Sterimol/B3: 4.7017
  Sterimol/B4: 6.89377  Sterimol/L: 20.5521 
 
 Surface and Volume Properties
  Accessible surface: 628.372  Positive charged surface: 351.987  Negative charged surface: 276.385  Volume: 330.625
  Hydrophobic surface: 557.568  Hydrophilic surface: 70.804
 
 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.