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CHEMSTAR-ZINC04018337

 MMsINC code: MMs01088611
Type: Neutral
Formula: C28H40N4O8S2
SMILES:   S(=O)(=O)(NC(C(=O)N1CCOCCN(CCOCC1)C(=O)C(NS(=O)(=O)c1ccc(cc1
)C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C28H40N4O8S2/c1-21-5-9-25(10-6-21)41(35,36)29-23(3)27(33)31-13-17-39-19-15-32(16-20-40-18-14-31)28(34)24(4)30-42(37,38)26-11-7-22(2)8-12-26/h5-12,23-24,29-30H,13-20H2,1-4H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 624.78 g/mol  logS: -5.02472  SlogP: 1.04124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928601  Sterimol/B1: 2.19844  Sterimol/B2: 4.27691  Sterimol/B3: 5.42187
  Sterimol/B4: 8.26979  Sterimol/L: 21.3298 
 
 Surface and Volume Properties
  Accessible surface: 846.401  Positive charged surface: 507.743  Negative charged surface: 338.658  Volume: 561.75
  Hydrophobic surface: 611.717  Hydrophilic surface: 234.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.