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IBS-ZINC02416834

 MMsINC code: MMs01857087
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCc1cc3OCOc3cc1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H20N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -4.96182  SlogP: 4.34622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070083  Sterimol/B1: 3.44297  Sterimol/B2: 5.27794  Sterimol/B3: 5.3349
  Sterimol/B4: 7.75384  Sterimol/L: 18.5101 
 
 Surface and Volume Properties
  Accessible surface: 698.063  Positive charged surface: 400.623  Negative charged surface: 297.44  Volume: 396.125
  Hydrophobic surface: 519.695  Hydrophilic surface: 178.368
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.