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PUBCHEM-ZINC05980519

 MMsINC code: MMs03475809
Type: Neutral
Formula: C26H25NO2S
SMILES:   s1c2c(cc(OCC)cc2)c(O)c1\C=N\CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H25NO2S/c1-2-29-21-13-14-24-23(17-21)26(28)25(30-24)18-27-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17-18,22,28H,2,15-16H2,1H3/b27-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -6.82835  SlogP: 6.6467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585081  Sterimol/B1: 4.11597  Sterimol/B2: 4.50018  Sterimol/B3: 5.3344
  Sterimol/B4: 6.35636  Sterimol/L: 20.9816 
 
 Surface and Volume Properties
  Accessible surface: 746.624  Positive charged surface: 443.731  Negative charged surface: 296.382  Volume: 414.25
  Hydrophobic surface: 655.341  Hydrophilic surface: 91.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.