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PUBCHEM-ZINC03873405

 MMsINC code: MMs03081903
Type: Neutral
Formula: C28H28N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(C=1C(OC2=C(CCCCCC2)C=1O)=O)C1CC1)c1cc
c(cc1)C#N
InChI:   InChI=1/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.607 g/mol  logS: -8.18408  SlogP: 5.82988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982086  Sterimol/B1: 2.51716  Sterimol/B2: 3.94554  Sterimol/B3: 6.36151
  Sterimol/B4: 7.16451  Sterimol/L: 18.1904 
 
 Surface and Volume Properties
  Accessible surface: 751.169  Positive charged surface: 442.422  Negative charged surface: 308.747  Volume: 460.625
  Hydrophobic surface: 500.702  Hydrophilic surface: 250.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.