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NCID-ZINC04972337

 MMsINC code: MMs02421045
Type: Ionized
Formula: C22H15N4O5S-
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2c3c(cc(C(=O)[O-])c2O)cccc3)cc
1
InChI:   InChI=1/C22H16N4O5S/c27-21-18(22(28)29)13-14-5-1-2-6-17(14)20(21)25-24-15-8-10-16(11-9-15)32(30,31)26-19-7-3-4-12-23-19/h1-13,27H,(H,23,26)(H,28,29)/p-1/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.451 g/mol  logS: -5.73842  SlogP: 3.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1026  Sterimol/B1: 2.45369  Sterimol/B2: 5.13484  Sterimol/B3: 5.26311
  Sterimol/B4: 8.96533  Sterimol/L: 16.7089 
 
 Surface and Volume Properties
  Accessible surface: 672.52  Positive charged surface: 314.948  Negative charged surface: 347.643  Volume: 385.125
  Hydrophobic surface: 470.182  Hydrophilic surface: 202.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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: 1
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Parent related molecule:


MMs02421044
NCID-ZINC04972337