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ASINEX-ZINC01329373

 MMsINC code: MMs00236634
Type: Neutral
Formula: C24H27ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)C(CC)C
InChI:   InChI=1/C24H27ClN2O4S2/c1-3-19(2)27(18-21-9-11-22(25)12-10-21)33(30,31)24-15-13-23(14-16-24)32(28,29)26-17-20-7-5-4-6-8-20/h4-16,19,26H,3,17-18H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.075 g/mol  logS: -6.2627  SlogP: 5.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797382  Sterimol/B1: 2.24049  Sterimol/B2: 4.31625  Sterimol/B3: 4.45964
  Sterimol/B4: 10.8565  Sterimol/L: 18.8452 
 
 Surface and Volume Properties
  Accessible surface: 727.981  Positive charged surface: 356.282  Negative charged surface: 371.698  Volume: 450.75
  Hydrophobic surface: 558.39  Hydrophilic surface: 169.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.