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CHEMBRIDGE-ZINC02878325

 MMsINC code: MMs00732666
Type: Neutral
Formula: C21H21NO6S
SMILES:   S1\C(=C/c2cc(OC)c(OCCCOc3ccccc3OC)cc2)\C(=O)NC1=O
InChI:   InChI=1/C21H21NO6S/c1-25-15-6-3-4-7-16(15)27-10-5-11-28-17-9-8-14(12-18(17)26-2)13-19-20(23)22-21(24)29-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,24)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -5.28829  SlogP: 3.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819439  Sterimol/B1: 2.593  Sterimol/B2: 2.7787  Sterimol/B3: 5.31732
  Sterimol/B4: 8.11329  Sterimol/L: 20.5245 
 
 Surface and Volume Properties
  Accessible surface: 713.286  Positive charged surface: 465.94  Negative charged surface: 247.345  Volume: 374.25
  Hydrophobic surface: 522.704  Hydrophilic surface: 190.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.