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ENAMINE-ZINC02630226

 MMsINC code: MMs01261683
Type: Neutral
Formula: C24H23N3O6S2
SMILES:   s1ccc(C#N)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)ccc
1C
InChI:   InChI=1/C24H23N3O6S2/c1-4-32-19-8-6-18(7-9-19)27(3)35(30,31)20-10-5-16(2)21(13-20)24(29)33-15-22(28)26-23-17(14-25)11-12-34-23/h5-13H,4,15H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.595 g/mol  logS: -6.66791  SlogP: 3.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682968  Sterimol/B1: 2.1398  Sterimol/B2: 3.37337  Sterimol/B3: 4.99587
  Sterimol/B4: 12.1906  Sterimol/L: 16.8486 
 
 Surface and Volume Properties
  Accessible surface: 786.085  Positive charged surface: 461.774  Negative charged surface: 324.311  Volume: 451.75
  Hydrophobic surface: 568.8  Hydrophilic surface: 217.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.