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ASINEX-ZINC00933167

MMsINC code: MMs00225741

Type: Neutral
Formula: C25H29ClN2O5S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)Cc1ccc(OC
)cc1
InChI:   InChI=1/C25H29ClN2O5S2/c1-4-19(2)27-34(29,30)24-13-15-25(16-14-24)35(31,32)28(17-20-5-9-22(26)10-6-20)18-21-7-11-23(33-3)12-8-21/h5-16,19,27H,4,17-18H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.101 g/mol  logS: -6.31308  SlogP: 5.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602942  Sterimol/B1: 2.60335  Sterimol/B2: 4.00483  Sterimol/B3: 5.76266
  Sterimol/B4: 10.1352  Sterimol/L: 20.3655 
 
 Surface and Volume Properties
  Accessible surface: 772.857  Positive charged surface: 426.911  Negative charged surface: 345.946  Volume: 478.25
  Hydrophobic surface: 593.495  Hydrophilic surface: 179.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.