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ASINEX-ZINC00870084

 MMsINC code: MMs00201347
Type: Neutral
Formula: C27H24N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1OC)c1ccccc1
InChI:   InChI=1/C27H24N2O4S/c1-33-26-19-11-9-17-24(26)28-27(30)23-16-8-10-18-25(23)29(20-21-12-4-2-5-13-21)34(31,32)22-14-6-3-7-15-22/h2-19H,20H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -6.91057  SlogP: 5.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136518  Sterimol/B1: 4.17055  Sterimol/B2: 4.64367  Sterimol/B3: 4.69332
  Sterimol/B4: 7.25483  Sterimol/L: 17.541 
 
 Surface and Volume Properties
  Accessible surface: 671.956  Positive charged surface: 412.66  Negative charged surface: 259.296  Volume: 440.75
  Hydrophobic surface: 618.854  Hydrophilic surface: 53.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.