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MAYBRIDGE-ZINC04389406

 MMsINC code: MMs02173601
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(=O)(NCc1cc2CCOc2cc1)c1c(noc1C)C
InChI:   InChI=1/C14H16N2O4S/c1-9-14(10(2)20-16-9)21(17,18)15-8-11-3-4-13-12(7-11)5-6-19-13/h3-4,7,15H,5-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.49814  SlogP: 1.97121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892429  Sterimol/B1: 2.22335  Sterimol/B2: 3.76216  Sterimol/B3: 4.0746
  Sterimol/B4: 6.98383  Sterimol/L: 15.2374 
 
 Surface and Volume Properties
  Accessible surface: 517.105  Positive charged surface: 295.725  Negative charged surface: 221.38  Volume: 272.125
  Hydrophobic surface: 405.856  Hydrophilic surface: 111.249
 
 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.