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ASINEX-ZINC00891103

 MMsINC code: MMs00209443
Type: Neutral
Formula: C26H24N4O3S
SMILES:   S=C(Nc1ccc(cc1)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1cccnc1
InChI:   InChI=1/C26H24N4O3S/c1-17-4-6-21(7-5-17)28-26(34)30(15-18-3-2-8-27-14-18)16-20-11-19-12-23-24(33-10-9-32-23)13-22(19)29-25(20)31/h2-8,11-14H,9-10,15-16H2,1H3,(H,28,34)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.569 g/mol  logS: -6.31481  SlogP: 5.34702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671976  Sterimol/B1: 2.13153  Sterimol/B2: 3.71319  Sterimol/B3: 4.15688
  Sterimol/B4: 12.8967  Sterimol/L: 18.1749 
 
 Surface and Volume Properties
  Accessible surface: 733.767  Positive charged surface: 481.27  Negative charged surface: 247.247  Volume: 441.125
  Hydrophobic surface: 584.224  Hydrophilic surface: 149.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.