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NCID-ZINC01571761

 MMsINC code: MMs02231750
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(CC(OCC)=O)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C13H12N2O5S/c1-2-17-11(16)6-21-13-15-14-12(20-13)8-3-4-9-10(5-8)19-7-18-9/h3-5H,2,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -5.66553  SlogP: 2.1205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00691283  Sterimol/B1: 2.42806  Sterimol/B2: 2.61729  Sterimol/B3: 2.74701
  Sterimol/B4: 4.96475  Sterimol/L: 20.2689 
 
 Surface and Volume Properties
  Accessible surface: 547.489  Positive charged surface: 334.568  Negative charged surface: 212.921  Volume: 260.375
  Hydrophobic surface: 317.9  Hydrophilic surface: 229.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.