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ENAMINE-ZINC03329508

 MMsINC code: MMs01375715
Type: Neutral
Formula: C16H15NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C16H15NO5S/c1-11(18)12-6-5-7-13(10-12)17-23(20,21)15-9-4-3-8-14(15)16(19)22-2/h3-10,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.364 g/mol  logS: -3.74072  SlogP: 2.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275474  Sterimol/B1: 3.72643  Sterimol/B2: 3.79684  Sterimol/B3: 5.63313
  Sterimol/B4: 6.6749  Sterimol/L: 12.7262 
 
 Surface and Volume Properties
  Accessible surface: 539.637  Positive charged surface: 311.78  Negative charged surface: 227.857  Volume: 292.375
  Hydrophobic surface: 415.283  Hydrophilic surface: 124.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.