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ENAMINE-ZINC03176883

 MMsINC code: MMs01296082
Type: Neutral
Formula: C16H20N2O5S
SMILES:   S(Oc1ccccc1)(=O)(=O)CCN1C2(CCCCC2)C(=O)NC1=O
InChI:   InChI=1/C16H20N2O5S/c19-14-16(9-5-2-6-10-16)18(15(20)17-14)11-12-24(21,22)23-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -3.57344  SlogP: 1.6499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245294  Sterimol/B1: 2.70607  Sterimol/B2: 4.03529  Sterimol/B3: 5.66132
  Sterimol/B4: 6.77579  Sterimol/L: 13.1204 
 
 Surface and Volume Properties
  Accessible surface: 522.304  Positive charged surface: 300.499  Negative charged surface: 221.804  Volume: 301.875
  Hydrophobic surface: 344.887  Hydrophilic surface: 177.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.