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CHEMBRIDGE-ZINC02947732

 MMsINC code: MMs00743045
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccc(OCCOc3ccccc3)cc2)C(=O)N1
InChI:   InChI=1/C19H16N2O4S/c22-17-16(18(23)21-19(26)20-17)12-13-6-8-15(9-7-13)25-11-10-24-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2,20,21,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -5.95948  SlogP: 2.0587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194458  Sterimol/B1: 2.90061  Sterimol/B2: 3.1762  Sterimol/B3: 4.2316
  Sterimol/B4: 5.01608  Sterimol/L: 21.1329 
 
 Surface and Volume Properties
  Accessible surface: 629.323  Positive charged surface: 345.036  Negative charged surface: 284.287  Volume: 329.75
  Hydrophobic surface: 414.699  Hydrophilic surface: 214.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.