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IBS-ZINC02269661

 MMsINC code: MMs01819719
Type: Neutral
Formula: C22H18N4O5S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.475 g/mol  logS: -4.67013  SlogP: 3.88642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164542  Sterimol/B1: 2.36374  Sterimol/B2: 5.05678  Sterimol/B3: 6.90721
  Sterimol/B4: 7.51957  Sterimol/L: 17.1341 
 
 Surface and Volume Properties
  Accessible surface: 675.043  Positive charged surface: 369.531  Negative charged surface: 305.512  Volume: 387.125
  Hydrophobic surface: 432.451  Hydrophilic surface: 242.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01819720
IBS-ZINC02269661