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ASINEX-ZINC01224591

 MMsINC code: MMs00232931
Type: Neutral
Formula: C26H26N4O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(OC)cc2)Cc1cccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C26H26N4O2S/c1-18(20-8-4-3-5-9-20)28-26(33)30(16-19-7-6-12-27-15-19)17-22-13-21-10-11-23(32-2)14-24(21)29-25(22)31/h3-15,18H,16-17H2,1-2H3,(H,28,33)(H,29,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.586 g/mol  logS: -5.91292  SlogP: 5.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590223  Sterimol/B1: 2.46876  Sterimol/B2: 3.8045  Sterimol/B3: 4.62944
  Sterimol/B4: 10.267  Sterimol/L: 19.8698 
 
 Surface and Volume Properties
  Accessible surface: 726.006  Positive charged surface: 451.753  Negative charged surface: 269.331  Volume: 442.875
  Hydrophobic surface: 567.699  Hydrophilic surface: 158.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.