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NCID-ZINC05809357

 MMsINC code: MMs02499210
Type: Neutral
Formula: C28H42N5S3+3
SMILES:   S(CC[NH+](C)C)c1cc(ccc1)-c1nc(SCC[NH+](C)C)nc(c1)-c1cc(SCC[N
H+](C)C)ccc1
InChI:   InChI=1/C28H39N5S3/c1-31(2)13-16-34-24-11-7-9-22(19-24)26-21-27(30-28(29-26)36-18-15-33(5)6)23-10-8-12-25(20-23)35-17-14-32(3)4/h7-12,19-21H,13-18H2,1-6H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.877 g/mol  logS: -8.36454  SlogP: 1.5204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375274  Sterimol/B1: 2.36251  Sterimol/B2: 6.23426  Sterimol/B3: 6.61345
  Sterimol/B4: 9.28751  Sterimol/L: 24.9509 
 
 Surface and Volume Properties
  Accessible surface: 978.02  Positive charged surface: 739.597  Negative charged surface: 227.711  Volume: 565.625
  Hydrophobic surface: 677.338  Hydrophilic surface: 300.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02499211
NCID-ZINC05809357