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IBS-ZINC00754646

 MMsINC code: MMs01757972
Type: Ionized
Formula: C22H17N4O4S-
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(=O)[O-])cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H18N4O4S/c1-14-9-11-17(12-10-14)31(29,30)26-21-20(24-18-7-2-3-8-19(18)25-21)23-16-6-4-5-15(13-16)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.468 g/mol  logS: -5.29253  SlogP: 2.84612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117625  Sterimol/B1: 2.51958  Sterimol/B2: 5.32288  Sterimol/B3: 6.92491
  Sterimol/B4: 7.26766  Sterimol/L: 17.3218 
 
 Surface and Volume Properties
  Accessible surface: 672.514  Positive charged surface: 330.564  Negative charged surface: 341.95  Volume: 383.375
  Hydrophobic surface: 463.651  Hydrophilic surface: 208.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01757971
IBS-ZINC00754646