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ASINEX-ZINC00933721

 MMsINC code: MMs00225994
Type: Neutral
Formula: C27H32N2O5S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2OC)Cc2ccccc2)c
c1
InChI:   InChI=1/C27H32N2O5S2/c1-34-27-14-8-7-13-24(27)22-29(21-23-11-5-4-6-12-23)36(32,33)26-17-15-25(16-18-26)35(30,31)28-19-9-2-3-10-20-28/h4-8,11-18H,2-3,9-10,19-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.694 g/mol  logS: -5.7541  SlogP: 5.1838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533672  Sterimol/B1: 2.49725  Sterimol/B2: 5.21848  Sterimol/B3: 5.29119
  Sterimol/B4: 6.8094  Sterimol/L: 19.0856 
 
 Surface and Volume Properties
  Accessible surface: 744.332  Positive charged surface: 472.62  Negative charged surface: 271.712  Volume: 482.625
  Hydrophobic surface: 658.805  Hydrophilic surface: 85.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.