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ASINEX-ZINC00855899

 MMsINC code: MMs00194979
Type: Neutral
Formula: C28H32N2O8S2
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(Oc1ccc(OC(=O)c2cc(S(=O)(=O)N(C
C)CC)ccc2)cc1)=O
InChI:   InChI=1/C28H32N2O8S2/c1-5-29(6-2)39(33,34)25-13-9-11-21(19-25)27(31)37-23-15-17-24(18-16-23)38-28(32)22-12-10-14-26(20-22)40(35,36)30(7-3)8-4/h9-20H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.702 g/mol  logS: -6.74896  SlogP: 4.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431617  Sterimol/B1: 2.16471  Sterimol/B2: 4.03495  Sterimol/B3: 5.99077
  Sterimol/B4: 7.47986  Sterimol/L: 25.6101 
 
 Surface and Volume Properties
  Accessible surface: 908.534  Positive charged surface: 514.316  Negative charged surface: 394.218  Volume: 529.25
  Hydrophobic surface: 655.543  Hydrophilic surface: 252.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.