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IBS-ZINC00526939

 MMsINC code: MMs01746684
Type: Neutral
Formula: C16H12N4O2S
SMILES:   S1CC(=Nn2c1nnc2-c1ccccc1)c1cc(O)c(O)cc1
InChI:   InChI=1/C16H12N4O2S/c21-13-7-6-11(8-14(13)22)12-9-23-16-18-17-15(20(16)19-12)10-4-2-1-3-5-10/h1-8,21-22H,9H2

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Potential Energy
Epot(MMFF94)=107.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.364 g/mol  logS: -5.91707  SlogP: 2.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177067  Sterimol/B1: 2.54903  Sterimol/B2: 2.65158  Sterimol/B3: 2.98907
  Sterimol/B4: 8.58522  Sterimol/L: 14.7164 
 
 Surface and Volume Properties
  Accessible surface: 522.199  Positive charged surface: 260.972  Negative charged surface: 261.226  Volume: 284.625
  Hydrophobic surface: 314.233  Hydrophilic surface: 207.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.