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ENAMINE-ZINC02229717

 MMsINC code: MMs01248745
Type: Ionized
Formula: C24H19N6O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(-n2c3nc4c(nc3c(C(=O)Nc3ccccc3OC)c2N)
cccc4)cc1
InChI:   InChI=1/C24H20N6O4S/c1-34-19-9-5-4-8-18(19)29-24(31)20-21-23(28-17-7-3-2-6-16(17)27-21)30(22(20)25)14-10-12-15(13-11-14)35(26,32)33/h2-13H,1H3,(H5,25,26,27,29,31,32,33)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.52 g/mol  logS: -6.67378  SlogP: 3.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149639  Sterimol/B1: 3.13651  Sterimol/B2: 3.33943  Sterimol/B3: 6.09085
  Sterimol/B4: 7.56924  Sterimol/L: 19.6996 
 
 Surface and Volume Properties
  Accessible surface: 720.154  Positive charged surface: 379.607  Negative charged surface: 340.547  Volume: 424.375
  Hydrophobic surface: 511.87  Hydrophilic surface: 208.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01248744
ENAMINE-ZINC02229717