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PUBCHEM-ZINC00981813

 MMsINC code: MMs02748620
Type: Neutral
Formula: C19H15NO5S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2C)C(O)=O)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C19H15NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,22,23)/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.397 g/mol  logS: -6.07097  SlogP: 4.17552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105822  Sterimol/B1: 2.45277  Sterimol/B2: 4.54871  Sterimol/B3: 5.85226
  Sterimol/B4: 6.89117  Sterimol/L: 15.9876 
 
 Surface and Volume Properties
  Accessible surface: 595.126  Positive charged surface: 308.565  Negative charged surface: 286.562  Volume: 327.5
  Hydrophobic surface: 340.584  Hydrophilic surface: 254.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02748621
PUBCHEM-ZINC00981813