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NCID-ZINC01707711

 MMsINC code: MMs02335850
Type: Neutral
Formula: C26H23NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccccc1CC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23NO3S/c28-26(22-13-4-1-5-14-22,23-15-6-2-7-16-23)20-21-12-10-11-19-25(21)31(29,30)27-24-17-8-3-9-18-24/h1-19,27-28H,20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.54 g/mol  logS: -6.41501  SlogP: 5.27747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181523  Sterimol/B1: 3.36346  Sterimol/B2: 4.19261  Sterimol/B3: 4.4648
  Sterimol/B4: 9.32067  Sterimol/L: 14.7764 
 
 Surface and Volume Properties
  Accessible surface: 650.851  Positive charged surface: 347.432  Negative charged surface: 303.419  Volume: 404.5
  Hydrophobic surface: 562.201  Hydrophilic surface: 88.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.