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CHEMDIV-ZINC03894749

 MMsINC code: MMs00917398
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cccc1S(=O)(=O)NCC(=O)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C14H14N2O5S2/c17-13(9-15-23(18,19)14-2-1-7-22-14)16-10-3-4-11-12(8-10)21-6-5-20-11/h1-4,7-8,15H,5-6,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.4339  SlogP: 1.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326988  Sterimol/B1: 2.36136  Sterimol/B2: 4.05256  Sterimol/B3: 5.04803
  Sterimol/B4: 5.26087  Sterimol/L: 17.798 
 
 Surface and Volume Properties
  Accessible surface: 568.633  Positive charged surface: 321.946  Negative charged surface: 246.687  Volume: 288.125
  Hydrophobic surface: 414.372  Hydrophilic surface: 154.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.