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NCID-ZINC04366046

 MMsINC code: MMs02384174
Type: Neutral
Formula: C27H27N2O6S2+
SMILES:   S(O)(=O)(=O)c1cc(c2c(c1)cc(S(O)(=O)=O)cc2)C(c1ccc(N(C)C)cc1)
=C1C=CC(=[N+](C)C)C=C1
InChI:   InChI=1/C27H26N2O6S2/c1-28(2)21-9-5-18(6-10-21)27(19-7-11-22(12-8-19)29(3)4)26-17-24(37(33,34)35)16-20-15-23(36(30,31)32)13-14-25(20)26/h5-17H,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)=161.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.653 g/mol  logS: -7.32644  SlogP: 2.72609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320365  Sterimol/B1: 4.00303  Sterimol/B2: 7.31686  Sterimol/B3: 7.9544
  Sterimol/B4: 8.74879  Sterimol/L: 16.6996 
 
 Surface and Volume Properties
  Accessible surface: 801.902  Positive charged surface: 481.125  Negative charged surface: 311.328  Volume: 473.375
  Hydrophobic surface: 556.77  Hydrophilic surface: 245.132
 
 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


MMs02384175
NCID-ZINC04366046