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ENAMINE-ZINC03401137

 MMsINC code: MMs01420093
Type: Neutral
Formula: C24H16N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(N3C(=O)c4c(cccc4)C3=O)ccc2
)cc1
InChI:   InChI=1/C24H16N4O5S2/c29-21(26-16-8-10-18(11-9-16)35(32,33)27-24-25-12-13-34-24)15-4-3-5-17(14-15)28-22(30)19-6-1-2-7-20(19)23(28)31/h1-14H,(H,25,27)(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.547 g/mol  logS: -6.86179  SlogP: 3.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148435  Sterimol/B1: 3.42725  Sterimol/B2: 4.01219  Sterimol/B3: 4.51299
  Sterimol/B4: 6.7009  Sterimol/L: 22.8191 
 
 Surface and Volume Properties
  Accessible surface: 736.159  Positive charged surface: 364.052  Negative charged surface: 372.107  Volume: 417.875
  Hydrophobic surface: 515.206  Hydrophilic surface: 220.953
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.