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CHEMSTAR-ZINC04018335

 MMsINC code: MMs01088609
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.727 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: 0.155981  Sterimol/B1: 2.20232  Sterimol/B2: 4.24816  Sterimol/B3: 6.87539
  Sterimol/B4: 10.3328  Sterimol/L: 19.9906 
 
 Surface and Volume Properties
  Accessible surface: 843.326  Positive charged surface: 519.557  Negative charged surface: 323.769  Volume: 560.75
  Hydrophobic surface: 620.021  Hydrophilic surface: 223.305
 
 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.