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CHEMBRIDGE-ZINC04695890

 MMsINC code: MMs00777579
Type: Neutral
Formula: C20H17NO6S
SMILES:   S1\C(=C/c2cc(OC)c(OCc3cc(ccc3)C(O)=O)cc2)\C(=O)N(C)C1=O
InChI:   InChI=1/C20H17NO6S/c1-21-18(22)17(28-20(21)25)10-12-6-7-15(16(9-12)26-2)27-11-13-4-3-5-14(8-13)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.423 g/mol  logS: -4.82273  SlogP: 3.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700655  Sterimol/B1: 2.70949  Sterimol/B2: 3.34224  Sterimol/B3: 5.00164
  Sterimol/B4: 6.80388  Sterimol/L: 19.9373 
 
 Surface and Volume Properties
  Accessible surface: 649.315  Positive charged surface: 390.875  Negative charged surface: 258.44  Volume: 350.125
  Hydrophobic surface: 424.272  Hydrophilic surface: 225.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00777580
CHEMBRIDGE-ZINC04695890