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ASINEX-ZINC00921756

 MMsINC code: MMs00221513
Type: Neutral
Formula: C16H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCOCC2)cc1
InChI:   InChI=1/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.89 g/mol  logS: -3.10244  SlogP: 2.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271516  Sterimol/B1: 3.65472  Sterimol/B2: 4.30712  Sterimol/B3: 5.27445
  Sterimol/B4: 7.1237  Sterimol/L: 13.0127 
 
 Surface and Volume Properties
  Accessible surface: 519.369  Positive charged surface: 323.085  Negative charged surface: 196.284  Volume: 318.875
  Hydrophobic surface: 431.311  Hydrophilic surface: 88.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00221514
ASINEX-ZINC00921756