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NCID-ZINC04887195

 MMsINC code: MMs02412566
Type: Ionized
Formula: C24H18N5O5S-
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(NC(=O)C)c2)c(O)c1N=Nc1ccc(N=Nc2ccc
cc2)cc1
InChI:   InChI=1/C24H19N5O5S/c1-15(30)25-20-11-12-21-16(13-20)14-22(35(32,33)34)23(24(21)31)29-28-19-9-7-18(8-10-19)27-26-17-5-3-2-4-6-17/h2-14,31H,1H3,(H,25,30)(H,32,33,34)/p-1/b27-26+,29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.504 g/mol  logS: -7.01745  SlogP: 6.2387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153918  Sterimol/B1: 3.11696  Sterimol/B2: 3.90645  Sterimol/B3: 4.63162
  Sterimol/B4: 5.57552  Sterimol/L: 25.5743 
 
 Surface and Volume Properties
  Accessible surface: 762.136  Positive charged surface: 355.621  Negative charged surface: 396.134  Volume: 428.125
  Hydrophobic surface: 587.429  Hydrophilic surface: 174.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 3  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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Parent related molecule:


MMs02412565
NCID-ZINC04887195