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NCID-ZINC01577001

 MMsINC code: MMs02235400
Type: Neutral
Formula: C24H19N3O6S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)c3ccc(NC(=O)c4ccc(N)cc4)cc3)
cc2)c1
InChI:   InChI=1/C24H19N3O6S/c25-17-5-1-14(2-6-17)23(29)26-18-7-3-15(4-8-18)24(30)27-19-9-10-21-16(11-19)12-20(13-22(21)28)34(31,32)33/h1-13,28H,25H2,(H,26,29)(H,27,30)(H,31,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.497 g/mol  logS: -6.61174  SlogP: 3.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149672  Sterimol/B1: 2.41738  Sterimol/B2: 4.02785  Sterimol/B3: 4.15854
  Sterimol/B4: 5.79571  Sterimol/L: 24.431 
 
 Surface and Volume Properties
  Accessible surface: 741.494  Positive charged surface: 380.295  Negative charged surface: 352.218  Volume: 407.625
  Hydrophobic surface: 440.543  Hydrophilic surface: 300.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 0
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Ions/Tautomers related molecules


MMs02235401
NCID-ZINC01577001