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PUBCHEM-ZINC06147202

 MMsINC code: MMs03563598
Type: Neutral
Formula: C29H26N4S+2
SMILES:   S\1c2c(N(CC)/C/1=C\c1cc[n+](cc1)-c1cc3[nH]c([n+](c3cc1)-c1cc
ccc1)C)cccc2
InChI:   InChI=1/C29H25N4S/c1-3-32-27-11-7-8-12-28(27)34-29(32)19-22-15-17-31(18-16-22)24-13-14-26-25(20-24)30-21(2)33(26)23-9-5-4-6-10-23/h4-20H,3H2,1-2H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=765044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.621 g/mol  logS: -7.15007  SlogP: 5.96032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596998  Sterimol/B1: 3.09759  Sterimol/B2: 4.2185  Sterimol/B3: 4.83927
  Sterimol/B4: 6.72119  Sterimol/L: 21.6533 
 
 Surface and Volume Properties
  Accessible surface: 750.003  Positive charged surface: 462.027  Negative charged surface: 287.977  Volume: 452
  Hydrophobic surface: 603.876  Hydrophilic surface: 146.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.