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IBS-ZINC02269661

 MMsINC code: MMs01819720
Type: Ionized
Formula: C22H17N4O5S-
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(C(=O)[O-])c(O)cc1)cccc2)c1ccc(cc1
)C
InChI:   InChI=1/C22H18N4O5S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-19(27)16(12-14)22(28)29/h2-12,27H,1H3,(H,23,24)(H,25,26)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.467 g/mol  logS: -4.93058  SlogP: 2.55172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951391  Sterimol/B1: 2.53331  Sterimol/B2: 5.51276  Sterimol/B3: 6.59611
  Sterimol/B4: 7.13985  Sterimol/L: 18.0446 
 
 Surface and Volume Properties
  Accessible surface: 677.058  Positive charged surface: 335.947  Negative charged surface: 341.111  Volume: 390.375
  Hydrophobic surface: 441.839  Hydrophilic surface: 235.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs01819719
IBS-ZINC02269661