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CHEMBRIDGE-ZINC04805261

 MMsINC code: MMs00787419
Type: Neutral
Formula: C15H15NO4S
SMILES:   s1ccc(NC(=O)c2cc(OCC)ccc2)c1C(OC)=O
InChI:   InChI=1/C15H15NO4S/c1-3-20-11-6-4-5-10(9-11)14(17)16-12-7-8-21-13(12)15(18)19-2/h4-9H,3H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.92086  SlogP: 3.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752698  Sterimol/B1: 2.38561  Sterimol/B2: 2.43779  Sterimol/B3: 4.96276
  Sterimol/B4: 5.44205  Sterimol/L: 17.7126 
 
 Surface and Volume Properties
  Accessible surface: 550.867  Positive charged surface: 332.208  Negative charged surface: 218.658  Volume: 275.125
  Hydrophobic surface: 454.003  Hydrophilic surface: 96.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.