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ASINEX-ZINC00839081

 MMsINC code: MMs00187420
Type: Neutral
Formula: C21H22N4O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C21H22N4O7S/c1-29-16-10-5-13(11-17(16)30-2)20(26)22-14-6-8-15(9-7-14)33(27,28)25-18-12-19(31-3)24-21(23-18)32-4/h5-12H,1-4H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.494 g/mol  logS: -5.34535  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441406  Sterimol/B1: 1.969  Sterimol/B2: 4.00696  Sterimol/B3: 4.2761
  Sterimol/B4: 9.74406  Sterimol/L: 19.7218 
 
 Surface and Volume Properties
  Accessible surface: 745.564  Positive charged surface: 525.909  Negative charged surface: 219.655  Volume: 409.25
  Hydrophobic surface: 561.158  Hydrophilic surface: 184.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.