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ENAMINE-ZINC03251547

 MMsINC code: MMs01330911
Type: Neutral
Formula: C24H19Cl2N3O6S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1C(OCC(=O)Nc1cc(Cl)ccc1C#N
)=O
InChI:   InChI=1/C24H19Cl2N3O6S/c1-29(21-5-3-4-6-22(21)34-2)36(32,33)17-9-10-19(26)18(12-17)24(31)35-14-23(30)28-20-11-16(25)8-7-15(20)13-27/h3-12H,14H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.403 g/mol  logS: -7.37035  SlogP: 4.49428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421134  Sterimol/B1: 3.88598  Sterimol/B2: 3.93033  Sterimol/B3: 4.81029
  Sterimol/B4: 9.39272  Sterimol/L: 20.538 
 
 Surface and Volume Properties
  Accessible surface: 784.512  Positive charged surface: 398.829  Negative charged surface: 385.683  Volume: 458.5
  Hydrophobic surface: 591.283  Hydrophilic surface: 193.229
 
 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.