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PUBCHEM-ZINC06023703

MMsINC code: MMs03498680

Type: Neutral
Formula: C23H24N4O3S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(Nc2c3c(nc4ncccc24)cccc3)cc1)CCCC
InChI:   InChI=1/C23H24N4O3S/c1-3-4-14-31(28,29)27-16-11-12-20(21(15-16)30-2)25-22-17-8-5-6-10-19(17)26-23-18(22)9-7-13-24-23/h5-13,15,27H,3-4,14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.536 g/mol  logS: -6.82446  SlogP: 5.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187621  Sterimol/B1: 4.15424  Sterimol/B2: 4.43066  Sterimol/B3: 5.94765
  Sterimol/B4: 8.34201  Sterimol/L: 17.0978 
 
 Surface and Volume Properties
  Accessible surface: 714.489  Positive charged surface: 468.023  Negative charged surface: 240.682  Volume: 404.375
  Hydrophobic surface: 547.499  Hydrophilic surface: 166.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.