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ASINEX-ZINC00881713

 MMsINC code: MMs00206121
Type: Neutral
Formula: C26H24N4O5S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(NC(=O)CCC(=O)Nc2cc3c(nc2)cccc3)cc1OC
InChI:   InChI=1/C26H24N4O5S/c1-34-21-14-20(30-26(33)23-8-5-11-36-23)22(35-2)13-19(21)29-25(32)10-9-24(31)28-17-12-16-6-3-4-7-18(16)27-15-17/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)=146.077 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: 0.0217151  Sterimol/B1: 2.48128  Sterimol/B2: 3.8042  Sterimol/B3: 3.94477
  Sterimol/B4: 9.62324  Sterimol/L: 26.4637 
 
 Surface and Volume Properties
  Accessible surface: 827.119  Positive charged surface: 543.555  Negative charged surface: 278.195  Volume: 457
  Hydrophobic surface: 677.17  Hydrophilic surface: 149.949
 
 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.