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NCID-ZINC05031685

 MMsINC code: MMs02430988
Type: Neutral
Formula: C20H26N4O6S4
SMILES:   S(=O)(=O)(NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1
)C
InChI:   InChI=1/C20H26N4O6S4/c1-15-3-7-17(8-4-15)33(27,28)23-19(25)21-11-13-31-32-14-12-22-20(26)24-34(29,30)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H2,21,23,25)(H2,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.714 g/mol  logS: -6.75554  SlogP: 2.36084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255872  Sterimol/B1: 2.38801  Sterimol/B2: 3.48716  Sterimol/B3: 5.78506
  Sterimol/B4: 7.47489  Sterimol/L: 25.447 
 
 Surface and Volume Properties
  Accessible surface: 849.371  Positive charged surface: 461.902  Negative charged surface: 387.469  Volume: 458.125
  Hydrophobic surface: 534.495  Hydrophilic surface: 314.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.