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PUBCHEM-ZINC06222046

MMsINC code: MMs03618106

Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1cccc1\C=N\NC(=O)CCc1cc(O)c(O)cc1
InChI:   InChI=1/C14H14N2O3S/c17-12-5-3-10(8-13(12)18)4-6-14(19)16-15-9-11-2-1-7-20-11/h1-3,5,7-9,17-18H,4,6H2,(H,16,19)/b15-9+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -2.56431  SlogP: 2.24217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381873  Sterimol/B1: 3.27386  Sterimol/B2: 3.78045  Sterimol/B3: 3.89851
  Sterimol/B4: 3.94278  Sterimol/L: 19.1467 
 
 Surface and Volume Properties
  Accessible surface: 550.422  Positive charged surface: 307.038  Negative charged surface: 243.384  Volume: 264.125
  Hydrophobic surface: 367.704  Hydrophilic surface: 182.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.