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PUBCHEM-ZINC01007222

 MMsINC code: MMs02755564
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2ccc(O)cc2)cccc1
InChI:   InChI=1/C20H16N2O2S/c23-14-9-7-13(8-10-14)20-22-17(15-4-1-2-5-18(15)24-20)12-16(21-22)19-6-3-11-25-19/h1-11,17,20,23H,12H2/t17-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=114.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -4.64866  SlogP: 4.887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090915  Sterimol/B1: 2.65021  Sterimol/B2: 4.30006  Sterimol/B3: 5.83984
  Sterimol/B4: 8.25276  Sterimol/L: 14.2608 
 
 Surface and Volume Properties
  Accessible surface: 578.722  Positive charged surface: 305.64  Negative charged surface: 273.082  Volume: 320.25
  Hydrophobic surface: 505.45  Hydrophilic surface: 73.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.