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ASINEX-ZINC00457812

 MMsINC code: MMs00135557
Type: Neutral
Formula: C14H17NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -1.81975  SlogP: 1.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151139  Sterimol/B1: 3.4535  Sterimol/B2: 3.65594  Sterimol/B3: 3.91165
  Sterimol/B4: 6.399  Sterimol/L: 13.3015 
 
 Surface and Volume Properties
  Accessible surface: 513.118  Positive charged surface: 294.36  Negative charged surface: 218.758  Volume: 265.625
  Hydrophobic surface: 362.628  Hydrophilic surface: 150.49
 
 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


MMs00135558
ASINEX-ZINC00457812