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IBS-ZINC02424722

 MMsINC code: MMs01859683
Type: Neutral
Formula: C25H26N4O5S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCc1cc(OC)c(OC)cc1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C25H26N4O5S/c1-32-18-9-11-19(12-10-18)35(30,31)29-25-24(27-20-6-4-5-7-21(20)28-25)26-15-14-17-8-13-22(33-2)23(16-17)34-3/h4-13,16H,14-15H2,1-3H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.572 g/mol  logS: -4.74541  SlogP: 4.11097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106958  Sterimol/B1: 2.98381  Sterimol/B2: 4.38345  Sterimol/B3: 7.7522
  Sterimol/B4: 7.94278  Sterimol/L: 21.1158 
 
 Surface and Volume Properties
  Accessible surface: 791.855  Positive charged surface: 533.984  Negative charged surface: 257.871  Volume: 448.875
  Hydrophobic surface: 642.084  Hydrophilic surface: 149.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.