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CHEMDIV-ZINC01463522

 MMsINC code: MMs00866409
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C17H18N2O5S2/c20-17(18-13-3-4-14-15(10-13)24-11-23-14)12-5-7-19(8-6-12)26(21,22)16-2-1-9-25-16/h1-4,9-10,12H,5-8,11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -3.52384  SlogP: 2.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104644  Sterimol/B1: 2.40875  Sterimol/B2: 3.84822  Sterimol/B3: 4.07981
  Sterimol/B4: 7.91962  Sterimol/L: 16.7109 
 
 Surface and Volume Properties
  Accessible surface: 597.811  Positive charged surface: 347.311  Negative charged surface: 250.5  Volume: 331.375
  Hydrophobic surface: 449.201  Hydrophilic surface: 148.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.