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IBS-ZINC02430748

 MMsINC code: MMs01861681
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc3OCOc3cc1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H20N4O4S/c1-14-7-9-17(11-15(14)2)32(28,29)27-23-22(25-18-5-3-4-6-19(18)26-23)24-16-8-10-20-21(12-16)31-13-30-20/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -5.4917  SlogP: 4.51974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145724  Sterimol/B1: 2.32922  Sterimol/B2: 4.54225  Sterimol/B3: 7.52112
  Sterimol/B4: 7.5282  Sterimol/L: 17.0321 
 
 Surface and Volume Properties
  Accessible surface: 675.116  Positive charged surface: 381.8  Negative charged surface: 293.316  Volume: 397.25
  Hydrophobic surface: 502.843  Hydrophilic surface: 172.273
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.