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CHEMDIV-ZINC03017731

 MMsINC code: MMs00902470
Type: Neutral
Formula: C26H32N2O9S2
SMILES:   S(=O)(=O)(N1CCC2(OCCO2)CC1)c1ccc(Oc2ccc(S(=O)(=O)N3CCC4(OCCO
4)CC3)cc2)cc1
InChI:   InChI=1/C26H32N2O9S2/c29-38(30,27-13-9-25(10-14-27)33-17-18-34-25)23-5-1-21(2-6-23)37-22-3-7-24(8-4-22)39(31,32)28-15-11-26(12-16-28)35-19-20-36-26/h1-8H,9-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.679 g/mol  logS: -5.07963  SlogP: 2.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341632  Sterimol/B1: 3.64521  Sterimol/B2: 4.22018  Sterimol/B3: 4.30069
  Sterimol/B4: 6.84921  Sterimol/L: 25.0812 
 
 Surface and Volume Properties
  Accessible surface: 843.828  Positive charged surface: 577.801  Negative charged surface: 266.027  Volume: 500.375
  Hydrophobic surface: 708.022  Hydrophilic surface: 135.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: no related molecules available.