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IBS-ZINC02417773

 MMsINC code: MMs01857385
Type: Neutral
Formula: C25H20N4O4S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2cc4OCOc4cc2)c1N)cccc3)c1cc(ccc1)C
InChI:   InChI=1/C25H20N4O4S/c1-15-5-4-6-17(11-15)34(30,31)23-22-25(28-19-8-3-2-7-18(19)27-22)29(24(23)26)13-16-9-10-20-21(12-16)33-14-32-20/h2-12H,13-14,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.525 g/mol  logS: -6.74002  SlogP: 4.35132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636385  Sterimol/B1: 3.69169  Sterimol/B2: 4.73099  Sterimol/B3: 5.79124
  Sterimol/B4: 7.32378  Sterimol/L: 18.3146 
 
 Surface and Volume Properties
  Accessible surface: 713.686  Positive charged surface: 408.714  Negative charged surface: 304.972  Volume: 420.25
  Hydrophobic surface: 540.835  Hydrophilic surface: 172.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.