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CHEMBRIDGE-ZINC02874213

 MMsINC code: MMs00731207
Type: Neutral
Formula: C20H19NO5S
SMILES:   S1\C(=C/c2cc(OCCCOc3ccccc3OC)ccc2)\C(=O)NC1=O
InChI:   InChI=1/C20H19NO5S/c1-24-16-8-2-3-9-17(16)26-11-5-10-25-15-7-4-6-14(12-15)13-18-19(22)21-20(23)27-18/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,21,22,23)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -5.23791  SlogP: 3.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00792901  Sterimol/B1: 2.3306  Sterimol/B2: 3.10216  Sterimol/B3: 3.1161
  Sterimol/B4: 8.71967  Sterimol/L: 20.1528 
 
 Surface and Volume Properties
  Accessible surface: 667.023  Positive charged surface: 404.208  Negative charged surface: 262.815  Volume: 351.5
  Hydrophobic surface: 483.216  Hydrophilic surface: 183.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.