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OTAVA-ZINC01795179

 MMsINC code: MMs02563931
Type: Neutral
Formula: C28H28N2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CCN(S(=O)(=O)c1ccccc1)Cc1ccccc1)c1cccc
c1
InChI:   InChI=1/C28H28N2O4S2/c31-35(32,27-17-9-3-10-18-27)29(23-25-13-5-1-6-14-25)21-22-30(24-26-15-7-2-8-16-26)36(33,34)28-19-11-4-12-20-28/h1-20H,21-24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.674 g/mol  logS: -6.54214  SlogP: 5.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159092  Sterimol/B1: 2.69901  Sterimol/B2: 2.80052  Sterimol/B3: 7.42308
  Sterimol/B4: 9.84928  Sterimol/L: 16.9182 
 
 Surface and Volume Properties
  Accessible surface: 717.191  Positive charged surface: 353.518  Negative charged surface: 363.673  Volume: 484.5
  Hydrophobic surface: 616.794  Hydrophilic surface: 100.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.