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ASINEX-ZINC00779776

 MMsINC code: MMs00159529
Type: Neutral
Formula: C28H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1cc(cc(c1)C)C)c1cccc
c1
InChI:   InChI=1/C28H27N3O3S/c1-21-16-22(2)18-26(17-21)31(35(33,34)27-6-4-3-5-7-27)20-28(32)30-25-10-8-23(9-11-25)19-24-12-14-29-15-13-24/h3-18H,19-20H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.608 g/mol  logS: -6.92481  SlogP: 5.12321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090785  Sterimol/B1: 2.23179  Sterimol/B2: 3.72516  Sterimol/B3: 6.69103
  Sterimol/B4: 9.76107  Sterimol/L: 19.5646 
 
 Surface and Volume Properties
  Accessible surface: 800.592  Positive charged surface: 497.763  Negative charged surface: 302.829  Volume: 466.625
  Hydrophobic surface: 705.898  Hydrophilic surface: 94.694
 
 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.