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PUBCHEM-ZINC03873832

 MMsINC code: MMs03082077
Type: Ionized
Formula: C27H31N2O6S2-
SMILES:   S(=O)(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1C(c1ccc(N(CC)CC)cc1)=C
1C=CC(=[N+](CC)CC)C=C1
InChI:   InChI=1/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.685 g/mol  logS: -6.58699  SlogP: 3.57949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143379  Sterimol/B1: 2.81865  Sterimol/B2: 6.31127  Sterimol/B3: 6.46963
  Sterimol/B4: 9.3785  Sterimol/L: 16.9706 
 
 Surface and Volume Properties
  Accessible surface: 783.455  Positive charged surface: 439.542  Negative charged surface: 342.598  Volume: 501.5
  Hydrophobic surface: 519.912  Hydrophilic surface: 263.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  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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Parent related molecule:


MMs03082076
PUBCHEM-ZINC03873832