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PUBCHEM-ZINC06134235

 MMsINC code: MMs03554456
Type: Neutral
Formula: C28H34N2O5S
SMILES:   s1cccc1CN(C(C(=O)NCCC(C)C)c1ccc(OC)cc1)C(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C28H34N2O5S/c1-19(2)14-15-29-27(31)26(20-8-11-22(33-3)12-9-20)30(18-23-7-6-16-36-23)28(32)21-10-13-24(34-4)25(17-21)35-5/h6-13,16-17,19,26H,14-15,18H2,1-5H3,(H,29,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.655 g/mol  logS: -6.65062  SlogP: 5.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347405  Sterimol/B1: 3.61602  Sterimol/B2: 6.35061  Sterimol/B3: 8.0447
  Sterimol/B4: 8.65714  Sterimol/L: 18.4632 
 
 Surface and Volume Properties
  Accessible surface: 822.037  Positive charged surface: 592.188  Negative charged surface: 229.848  Volume: 490.875
  Hydrophobic surface: 722.607  Hydrophilic surface: 99.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.