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ASINEX-ZINC00687771

 MMsINC code: MMs00148942
Type: Neutral
Formula: C16H20N2O4S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C16H20N2O4S3/c19-24(20,16-6-5-13-23-16)17-14-7-9-15(10-8-14)25(21,22)18-11-3-1-2-4-12-18/h5-10,13,17H,1-4,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.544 g/mol  logS: -3.88121  SlogP: 3.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692801  Sterimol/B1: 2.84021  Sterimol/B2: 2.90126  Sterimol/B3: 4.70592
  Sterimol/B4: 6.37037  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 589.741  Positive charged surface: 320.392  Negative charged surface: 269.349  Volume: 337
  Hydrophobic surface: 456.328  Hydrophilic surface: 133.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.