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PUBCHEM-ZINC01176740

 MMsINC code: MMs02783658
Type: Neutral
Formula: C17H13NO5S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(C)C1=O
InChI:   InChI=1/C17H13NO5S/c1-9-7-10(16(20)21)3-5-12(9)13-6-4-11(23-13)8-14-15(19)18(2)17(22)24-14/h3-8H,1-2H3,(H,20,21)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.359 g/mol  logS: -5.57474  SlogP: 3.61932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770206  Sterimol/B1: 2.42422  Sterimol/B2: 4.34293  Sterimol/B3: 4.99001
  Sterimol/B4: 6.43822  Sterimol/L: 16.0601 
 
 Surface and Volume Properties
  Accessible surface: 549.426  Positive charged surface: 309.153  Negative charged surface: 240.273  Volume: 299
  Hydrophobic surface: 344.727  Hydrophilic surface: 204.699
 
 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


MMs02783659
PUBCHEM-ZINC01176740