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ASINEX-ZINC00893158

 MMsINC code: MMs00210543
Type: Neutral
Formula: C17H19ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChI:   InChI=1/C17H19ClN2O5S2/c1-25-15-4-8-17(9-5-15)27(23,24)20-12-10-19(11-13-20)26(21,22)16-6-2-14(18)3-7-16/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.933 g/mol  logS: -3.93985  SlogP: 2.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488415  Sterimol/B1: 2.91043  Sterimol/B2: 3.29307  Sterimol/B3: 4.9452
  Sterimol/B4: 5.33679  Sterimol/L: 20.8633 
 
 Surface and Volume Properties
  Accessible surface: 637.782  Positive charged surface: 337.404  Negative charged surface: 300.378  Volume: 356.5
  Hydrophobic surface: 521.051  Hydrophilic surface: 116.731
 
 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.