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NCID-ZINC05663765

 MMsINC code: MMs02484590
Type: Tautomer
Formula: C36H58N6S2+4
SMILES:   S(CCCNc1cc([nH+]c2c1ccc1c2ccc2c1[nH+]c(cc2NCCCSCC[NH+](CC)CC
)C)C)CC[NH+](CC)CC
InChI:   InChI=1/C36H54N6S2/c1-7-41(8-2)19-23-43-21-11-17-37-33-25-27(5)39-35-29-14-16-32-34(38-18-12-22-44-24-20-42(9-3)10-4)26-28(6)40-36(32)30(29)13-15-31(33)35/h13-16,25-26H,7-12,17-24H2,1-6H3,(H,37,39)(H,38,40)/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 639.034 g/mol  logS: -8.0539  SlogP: 4.31104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880308  Sterimol/B1: 2.21357  Sterimol/B2: 6.0024  Sterimol/B3: 6.66127
  Sterimol/B4: 6.75175  Sterimol/L: 36.4519 
 
 Surface and Volume Properties
  Accessible surface: 1175.78  Positive charged surface: 862.31  Negative charged surface: 292.753  Volume: 686.25
  Hydrophobic surface: 921.206  Hydrophilic surface: 254.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02484589
NCID-ZINC05663765