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ASINEX-ZINC00863045

 MMsINC code: MMs00198262
Type: Neutral
Formula: C21H26Cl2N2O3S
SMILES:   Clc1ccc(Cl)cc1N(S(=O)(=O)c1ccc(cc1)C)CC(O)CN1CCCCC1
InChI:   InChI=1/C21H26Cl2N2O3S/c1-16-5-8-19(9-6-16)29(27,28)25(21-13-17(22)7-10-20(21)23)15-18(26)14-24-11-3-2-4-12-24/h5-10,13,18,26H,2-4,11-12,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.422 g/mol  logS: -5.5143  SlogP: 4.34392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721759  Sterimol/B1: 2.57238  Sterimol/B2: 3.21673  Sterimol/B3: 4.90279
  Sterimol/B4: 10.2143  Sterimol/L: 17.7929 
 
 Surface and Volume Properties
  Accessible surface: 687.035  Positive charged surface: 400.332  Negative charged surface: 286.702  Volume: 408.625
  Hydrophobic surface: 617.077  Hydrophilic surface: 69.958
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00198263
ASINEX-ZINC00863045