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ASINEX-ZINC04128017

 MMsINC code: MMs00306579
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc2c(cc1C)cc(cc2)C
InChI:   InChI=1/C20H20N2OS/c1-13-8-9-18-16(10-13)11-15(3)20(22-18)24-12-19(23)21-17-7-5-4-6-14(17)2/h4-11H,12H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=90.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.09737  SlogP: 4.89086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138179  Sterimol/B1: 2.59506  Sterimol/B2: 2.8656  Sterimol/B3: 3.22113
  Sterimol/B4: 7.74812  Sterimol/L: 19.164 
 
 Surface and Volume Properties
  Accessible surface: 617.813  Positive charged surface: 365.798  Negative charged surface: 246.981  Volume: 332.25
  Hydrophobic surface: 541.09  Hydrophilic surface: 76.723
 
 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.