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ASINEX-ZINC00881719

 MMsINC code: MMs00206123
Type: Neutral
Formula: C26H24N4O5S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(NC(=O)CCC(=O)Nc2cc3c(nccc3)cc2)cc1OC
InChI:   InChI=1/C26H24N4O5S/c1-34-21-15-20(30-26(33)23-6-4-12-36-23)22(35-2)14-19(21)29-25(32)10-9-24(31)28-17-7-8-18-16(13-17)5-3-11-27-18/h3-8,11-15H,9-10H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.567 g/mol  logS: -5.8132  SlogP: 4.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994124  Sterimol/B1: 2.47748  Sterimol/B2: 2.76434  Sterimol/B3: 3.42485
  Sterimol/B4: 9.71419  Sterimol/L: 26.3564 
 
 Surface and Volume Properties
  Accessible surface: 824.351  Positive charged surface: 537.73  Negative charged surface: 281.775  Volume: 456.75
  Hydrophobic surface: 678.591  Hydrophilic surface: 145.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.