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ASINEX-ZINC01224475

 MMsINC code: MMs00232904
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)c(C)c(cc2)C)Cc1cc2OCOc2cc1)NCC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-16-5-7-19-11-20(25(30)28-24(19)17(16)2)14-29(26(34)27-12-21-4-3-9-31-21)13-18-6-8-22-23(10-18)33-15-32-22/h5-8,10-11,21H,3-4,9,12-15H2,1-2H3,(H,27,34)(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.31008  SlogP: 4.87444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148211  Sterimol/B1: 4.20716  Sterimol/B2: 4.35116  Sterimol/B3: 5.5509
  Sterimol/B4: 10.7059  Sterimol/L: 17.8757 
 
 Surface and Volume Properties
  Accessible surface: 776.197  Positive charged surface: 519.587  Negative charged surface: 251.783  Volume: 451.875
  Hydrophobic surface: 589.274  Hydrophilic surface: 186.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.