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ENAMINE-ZINC03309974

 MMsINC code: MMs01363244
Type: Neutral
Formula: C28H23N3O6S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)c
c2)cc1)C
InChI:   InChI=1/C28H23N3O6S2/c1-18-4-13-24-25(15-18)38-27(31-24)19-5-9-21(10-6-19)30-26(32)17-37-28(33)20-7-11-23(12-8-20)39(34,35)29-16-22-3-2-14-36-22/h2-15,29H,16-17H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.639 g/mol  logS: -8.96518  SlogP: 5.40512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213735  Sterimol/B1: 4.31449  Sterimol/B2: 4.47055  Sterimol/B3: 4.96598
  Sterimol/B4: 8.50454  Sterimol/L: 25.6457 
 
 Surface and Volume Properties
  Accessible surface: 903.411  Positive charged surface: 462.297  Negative charged surface: 441.114  Volume: 491.25
  Hydrophobic surface: 694.759  Hydrophilic surface: 208.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.