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ASINEX-ZINC00973447

 MMsINC code: MMs00226915
Type: Neutral
Formula: C17H18ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)N3CCOCC3)c(cc2)C)cc1
InChI:   InChI=1/C17H18ClNO5S2/c1-13-2-5-16(25(20,21)15-6-3-14(18)4-7-15)12-17(13)26(22,23)19-8-10-24-11-9-19/h2-7,12H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.918 g/mol  logS: -4.44923  SlogP: 2.50212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931284  Sterimol/B1: 2.5875  Sterimol/B2: 3.843  Sterimol/B3: 5.358
  Sterimol/B4: 6.43225  Sterimol/L: 17.242 
 
 Surface and Volume Properties
  Accessible surface: 602.432  Positive charged surface: 297.547  Negative charged surface: 304.885  Volume: 340
  Hydrophobic surface: 481.096  Hydrophilic surface: 121.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.