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ASINEX-ZINC04502872

 MMsINC code: MMs00344572
Type: Neutral
Formula: C17H23ClN2O6S
SMILES:   Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C17H23ClN2O6S/c18-15-10-14(27(22,23)20-5-8-24-9-6-20)3-4-16(15)26-12-17(21)19-11-13-2-1-7-25-13/h3-4,10,13H,1-2,5-9,11-12H2,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.898 g/mol  logS: -3.24218  SlogP: 1.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320879  Sterimol/B1: 2.94993  Sterimol/B2: 4.95205  Sterimol/B3: 5.05595
  Sterimol/B4: 5.64568  Sterimol/L: 20.6618 
 
 Surface and Volume Properties
  Accessible surface: 674.655  Positive charged surface: 453.873  Negative charged surface: 220.782  Volume: 358.375
  Hydrophobic surface: 545.717  Hydrophilic surface: 128.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.