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NCID-ZINC05663765

 MMsINC code: MMs02484589
Type: Neutral
Formula: C36H54N6S2
SMILES:   S(CCCNc1cc(nc2c1ccc1c2ccc2c1nc(cc2NCCCSCCN(CC)CC)C)C)CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 635.002 g/mol  logS: -8.15146  SlogP: 8.30704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00860084  Sterimol/B1: 2.48478  Sterimol/B2: 5.25031  Sterimol/B3: 5.43836
  Sterimol/B4: 7.77866  Sterimol/L: 35.4546 
 
 Surface and Volume Properties
  Accessible surface: 1175.39  Positive charged surface: 844.612  Negative charged surface: 306.638  Volume: 667.625
  Hydrophobic surface: 975.325  Hydrophilic surface: 200.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02484591
NCID-ZINC05663765


MMs02484590
NCID-ZINC05663765