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PUBCHEM-ZINC06470599

 MMsINC code: MMs03751775
Type: Neutral
Formula: C13H11NO4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H11NO4S/c1-2-14-12(15)11(19-13(14)16)6-8-3-4-9-10(5-8)18-7-17-9/h3-6H,2,7H2,1H3/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.26698  SlogP: 2.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056088  Sterimol/B1: 2.70513  Sterimol/B2: 2.89681  Sterimol/B3: 3.34847
  Sterimol/B4: 6.73849  Sterimol/L: 12.8029 
 
 Surface and Volume Properties
  Accessible surface: 459.809  Positive charged surface: 265.989  Negative charged surface: 193.82  Volume: 238
  Hydrophobic surface: 277.331  Hydrophilic surface: 182.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.