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IBS-ZINC00754646

 MMsINC code: MMs01757971
Type: Neutral
Formula: C22H18N4O4S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -5.03208  SlogP: 4.18082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166291  Sterimol/B1: 2.36985  Sterimol/B2: 5.15722  Sterimol/B3: 6.73152
  Sterimol/B4: 7.47885  Sterimol/L: 16.5708 
 
 Surface and Volume Properties
  Accessible surface: 663.737  Positive charged surface: 352.446  Negative charged surface: 311.291  Volume: 380.625
  Hydrophobic surface: 457.834  Hydrophilic surface: 205.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs01757972
IBS-ZINC00754646