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PUBCHEM-ZINC02870587

 MMsINC code: MMs02948468
Type: Neutral
Formula: C21H16N2OS
SMILES:   s1c(c(nc1Nc1cc(O)ccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H16N2OS/c24-18-13-7-12-17(14-18)22-21-23-19(15-8-3-1-4-9-15)20(25-21)16-10-5-2-6-11-16/h1-14,24H,(H,22,23)

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Potential Energy
Epot(MMFF94)=89.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -6.90498  SlogP: 5.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680114  Sterimol/B1: 2.48986  Sterimol/B2: 3.16157  Sterimol/B3: 3.76393
  Sterimol/B4: 8.67144  Sterimol/L: 16.3303 
 
 Surface and Volume Properties
  Accessible surface: 593.11  Positive charged surface: 324.973  Negative charged surface: 268.137  Volume: 332.625
  Hydrophobic surface: 511.469  Hydrophilic surface: 81.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.