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PEAKDALE-ZINC01743236

 MMsINC code: MMs02615533
Type: Neutral
Formula: C19H23ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CCOC)C2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C19H23ClN2O4S2/c1-26-13-12-22(28(24,25)17-6-4-15(20)5-7-17)16-8-10-21(11-9-16)19(23)18-3-2-14-27-18/h2-7,14,16H,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.988 g/mol  logS: -4.3689  SlogP: 3.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185149  Sterimol/B1: 2.65396  Sterimol/B2: 3.37251  Sterimol/B3: 6.92992
  Sterimol/B4: 7.06038  Sterimol/L: 16.0366 
 
 Surface and Volume Properties
  Accessible surface: 628.862  Positive charged surface: 344.544  Negative charged surface: 284.318  Volume: 380.875
  Hydrophobic surface: 542.292  Hydrophilic surface: 86.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.