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IFLAB-ZINC01770474

 MMsINC code: MMs01985509
Type: Neutral
Formula: C22H18N4O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)C=2Oc3c(cccc3)C(=O)C
=2)cc1
InChI:   InChI=1/C22H18N4O7S/c1-31-20-12-19(24-22(25-20)32-2)26-34(29,30)14-9-7-13(8-10-14)23-21(28)18-11-16(27)15-5-3-4-6-17(15)33-18/h3-12H,1-2H3,(H,23,28)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.473 g/mol  logS: -6.66674  SlogP: 2.3923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471764  Sterimol/B1: 2.27145  Sterimol/B2: 2.92712  Sterimol/B3: 5.91833
  Sterimol/B4: 9.10118  Sterimol/L: 19.5899 
 
 Surface and Volume Properties
  Accessible surface: 732.313  Positive charged surface: 439.501  Negative charged surface: 292.813  Volume: 407.125
  Hydrophobic surface: 513.472  Hydrophilic surface: 218.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.