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IBS-ZINC01175001

 MMsINC code: MMs01762102
Type: Tautomer
Formula: C24H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1)cccc2)c1ccc(N\C=C/C(=O)c2cc(OC)ccc2)cc
1
InChI:   InChI=1/C24H20N4O4S/c1-32-19-6-4-5-17(15-19)23(29)13-14-25-18-9-11-20(12-10-18)33(30,31)28-24-16-26-21-7-2-3-8-22(21)27-24/h2-16,25H,1H3,(H,27,28)/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -4.87584  SlogP: 4.2477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525765  Sterimol/B1: 2.66459  Sterimol/B2: 5.22666  Sterimol/B3: 5.8361
  Sterimol/B4: 6.71747  Sterimol/L: 19.7177 
 
 Surface and Volume Properties
  Accessible surface: 727.39  Positive charged surface: 408.198  Negative charged surface: 319.191  Volume: 410.375
  Hydrophobic surface: 563.666  Hydrophilic surface: 163.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01762101
IBS-ZINC01175001