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CHEMDIV-ZINC07005062

 MMsINC code: MMs01070592
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(=O)(=O)(NC1CCCC1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C16H20N2O4S/c1-11-9-15(22-17-11)12-7-8-14(21-2)16(10-12)23(19,20)18-13-5-3-4-6-13/h7-10,13,18H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.58408  SlogP: 2.87952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100176  Sterimol/B1: 2.907  Sterimol/B2: 3.18079  Sterimol/B3: 5.24145
  Sterimol/B4: 7.80547  Sterimol/L: 15.8439 
 
 Surface and Volume Properties
  Accessible surface: 570.541  Positive charged surface: 366.979  Negative charged surface: 203.562  Volume: 304.875
  Hydrophobic surface: 473.063  Hydrophilic surface: 97.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.