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NCID-ZINC01669826

 MMsINC code: MMs02305909
Type: Ionized
Formula: C24H18N3O6S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c2c(cc(NC(=O)c3ccc(cc3)C(=O)Nc3ccc(N)c
c3)cc2)c1
InChI:   InChI=1/C24H19N3O6S/c25-17-5-7-18(8-6-17)26-23(29)14-1-3-15(4-2-14)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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.489 g/mol  logS: -6.68326  SlogP: 3.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608188  Sterimol/B1: 2.12146  Sterimol/B2: 2.29114  Sterimol/B3: 4.04416
  Sterimol/B4: 7.14096  Sterimol/L: 24.9274 
 
 Surface and Volume Properties
  Accessible surface: 746.39  Positive charged surface: 351.475  Negative charged surface: 383.445  Volume: 411.125
  Hydrophobic surface: 450.093  Hydrophilic surface: 296.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs02305908
NCID-ZINC01669826