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IBS-ZINC02364561

 MMsINC code: MMs01844267
Type: Neutral
Formula: C22H21N5O5S
SMILES:   S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C
)cc1
InChI:   InChI=1/C22H21N5O5S/c1-12-4-9-20(28)17(10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,27-28H,1-3H3,(H,23,29)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.506 g/mol  logS: -5.54429  SlogP: 3.74866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373337  Sterimol/B1: 3.59137  Sterimol/B2: 3.86832  Sterimol/B3: 4.88026
  Sterimol/B4: 6.79853  Sterimol/L: 22.3849 
 
 Surface and Volume Properties
  Accessible surface: 750.939  Positive charged surface: 421.584  Negative charged surface: 329.355  Volume: 409.75
  Hydrophobic surface: 495.817  Hydrophilic surface: 255.122
 
 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: no related molecules available.