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PUBCHEM-ZINC04010840

 MMsINC code: MMs03087098
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C14H19NO4S/c1-11-6-7-12(14(16)19-2)10-13(11)20(17,18)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.59479  SlogP: 1.95622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663024  Sterimol/B1: 2.5289  Sterimol/B2: 3.35569  Sterimol/B3: 4.10429
  Sterimol/B4: 6.97603  Sterimol/L: 15.7255 
 
 Surface and Volume Properties
  Accessible surface: 504.85  Positive charged surface: 338.752  Negative charged surface: 166.098  Volume: 271
  Hydrophobic surface: 413.656  Hydrophilic surface: 91.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.