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ASINEX-ZINC04386075

 MMsINC code: MMs00330761
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1cccc1C(=O)Nc1nc2c(n1CCOc1ccccc1OC)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-26-17-9-4-5-10-18(17)27-13-12-24-16-8-3-2-7-15(16)22-21(24)23-20(25)19-11-6-14-28-19/h2-11,14H,12-13H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=82.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.97209  SlogP: 4.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112853  Sterimol/B1: 2.56942  Sterimol/B2: 6.8617  Sterimol/B3: 6.97804
  Sterimol/B4: 8.52139  Sterimol/L: 15.1047 
 
 Surface and Volume Properties
  Accessible surface: 676.358  Positive charged surface: 390.311  Negative charged surface: 286.047  Volume: 362.625
  Hydrophobic surface: 600.384  Hydrophilic surface: 75.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.