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ENAMINE-ZINC00167126

 MMsINC code: MMs01226011
Type: Neutral
Formula: C15H19NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C15H19NO4S/c1-12-8-10-16(11-9-12)21(19,20)14-5-2-13(3-6-14)4-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.04303  SlogP: 2.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06138  Sterimol/B1: 2.38124  Sterimol/B2: 3.29519  Sterimol/B3: 4.73074
  Sterimol/B4: 5.42  Sterimol/L: 17.5716 
 
 Surface and Volume Properties
  Accessible surface: 539.945  Positive charged surface: 318.212  Negative charged surface: 221.733  Volume: 285.375
  Hydrophobic surface: 362.502  Hydrophilic surface: 177.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01226012
ENAMINE-ZINC00167126