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MAYBRIDGE-ZINC00123998

 MMsINC code: MMs02135830
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1cc(nc1COc1ccccc1)-c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H16N2O2S/c1-14-19(20(22-24-14)15-8-4-2-5-9-15)17-13-25-18(21-17)12-23-16-10-6-3-7-11-16/h2-11,13H,12H2,1H3

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Potential Energy
Epot(MMFF94)=95.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.65471  SlogP: 5.61892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730461  Sterimol/B1: 2.64201  Sterimol/B2: 3.12526  Sterimol/B3: 3.96345
  Sterimol/B4: 8.82718  Sterimol/L: 16.0467 
 
 Surface and Volume Properties
  Accessible surface: 588.016  Positive charged surface: 290.033  Negative charged surface: 293.813  Volume: 330.875
  Hydrophobic surface: 544.413  Hydrophilic surface: 43.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.