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PUBCHEM-ZINC03348278

 MMsINC code: MMs03012133
Type: Neutral
Formula: C28H32N2O6S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(OCC(=O)c1cc(n(c1C)-c1cc
c(cc1)C)C)=O
InChI:   InChI=1/C28H32N2O6S/c1-18-9-11-24(12-10-18)30-19(2)13-26(22(30)5)27(31)17-35-28(32)23-7-6-8-25(14-23)37(33,34)29-15-20(3)36-21(4)16-29/h6-14,20-21H,15-17H2,1-5H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.638 g/mol  logS: -5.98711  SlogP: 4.24016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213449  Sterimol/B1: 2.6621  Sterimol/B2: 4.94869  Sterimol/B3: 5.56089
  Sterimol/B4: 5.63207  Sterimol/L: 25.7736 
 
 Surface and Volume Properties
  Accessible surface: 852.232  Positive charged surface: 514.424  Negative charged surface: 337.808  Volume: 492
  Hydrophobic surface: 677.734  Hydrophilic surface: 174.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.