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ENAMINE-ZINC02636808

 MMsINC code: MMs01266180
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1N1CCc3cc(OC)c(OC)cc3C1)cccc2)c1ccccc1
InChI:   InChI=1/C25H24N4O4S/c1-32-22-14-17-12-13-29(16-18(17)15-23(22)33-2)25-24(26-20-10-6-7-11-21(20)27-25)28-34(30,31)19-8-4-3-5-9-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -4.94838  SlogP: 4.27687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164651  Sterimol/B1: 4.05674  Sterimol/B2: 5.83337  Sterimol/B3: 6.35289
  Sterimol/B4: 6.96112  Sterimol/L: 17.4841 
 
 Surface and Volume Properties
  Accessible surface: 741.262  Positive charged surface: 485.463  Negative charged surface: 255.799  Volume: 428.625
  Hydrophobic surface: 620.878  Hydrophilic surface: 120.384
 
 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.