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PUBCHEM-ZINC03873832

 MMsINC code: MMs03082076
Type: Neutral
Formula: C27H33N2O6S2+
SMILES:   S(O)(=O)(=O)c1ccc(S(O)(=O)=O)cc1C(c1ccc(N(CC)CC)cc1)=C1C=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)=167.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.701 g/mol  logS: -6.44395  SlogP: 3.13329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141079  Sterimol/B1: 4.3305  Sterimol/B2: 5.75138  Sterimol/B3: 6.38702
  Sterimol/B4: 9.64019  Sterimol/L: 18.2632 
 
 Surface and Volume Properties
  Accessible surface: 816.27  Positive charged surface: 485.607  Negative charged surface: 328.231  Volume: 495.75
  Hydrophobic surface: 505.268  Hydrophilic surface: 311.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03082077
PUBCHEM-ZINC03873832