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IBS-ZINC02414098

 MMsINC code: MMs01856227
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc3OCCOc3cc1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H22N4O4S/c1-15-7-9-18(13-16(15)2)33(29,30)28-24-23(26-19-5-3-4-6-20(19)27-24)25-17-8-10-21-22(14-17)32-12-11-31-21/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -5.7862  SlogP: 4.56224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13376  Sterimol/B1: 2.35225  Sterimol/B2: 4.95857  Sterimol/B3: 7.10593
  Sterimol/B4: 7.64606  Sterimol/L: 18.0473 
 
 Surface and Volume Properties
  Accessible surface: 700.486  Positive charged surface: 419.314  Negative charged surface: 281.172  Volume: 413.25
  Hydrophobic surface: 564.677  Hydrophilic surface: 135.809
 
 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.