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CHEMBRIDGE-ZINC04841449

 MMsINC code: MMs00798647
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1cccc1C(=O)Nc1cc(NC(OCC)=O)ccc1
InChI:   InChI=1/C14H14N2O3S/c1-2-19-14(18)16-11-6-3-5-10(9-11)15-13(17)12-7-4-8-20-12/h3-9H,2H2,1H3,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.76766  SlogP: 3.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158643  Sterimol/B1: 2.57373  Sterimol/B2: 3.08374  Sterimol/B3: 3.32097
  Sterimol/B4: 7.77566  Sterimol/L: 17.1893 
 
 Surface and Volume Properties
  Accessible surface: 535.798  Positive charged surface: 300.867  Negative charged surface: 234.931  Volume: 266
  Hydrophobic surface: 410.244  Hydrophilic surface: 125.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.