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PUBCHEM-ZINC02782061

 MMsINC code: MMs02924685
Type: Neutral
Formula: C21H19N3O3S
SMILES:   S(=O)(=O)(Nc1cn(nc1)Cc1c2c(ccc1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C21H19N3O3S/c1-27-19-9-11-20(12-10-19)28(25,26)23-18-13-22-24(15-18)14-17-7-4-6-16-5-2-3-8-21(16)17/h2-13,15,23H,14H2,1H3

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Potential Energy
Epot(MMFF94)=86.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.07293  SlogP: 4.1604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148599  Sterimol/B1: 2.48855  Sterimol/B2: 3.69484  Sterimol/B3: 4.6773
  Sterimol/B4: 9.19942  Sterimol/L: 14.6977 
 
 Surface and Volume Properties
  Accessible surface: 620.167  Positive charged surface: 378.868  Negative charged surface: 233.209  Volume: 360.375
  Hydrophobic surface: 503.163  Hydrophilic surface: 117.004
 
 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.