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PUBCHEM-ZINC01870826

 MMsINC code: MMs02828674
Type: Neutral
Formula: C12H9NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H9NO4S2/c14-8-3-1-7(2-4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.87184  SlogP: 1.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305811  Sterimol/B1: 2.54721  Sterimol/B2: 3.1286  Sterimol/B3: 3.15846
  Sterimol/B4: 6.76865  Sterimol/L: 15.5592 
 
 Surface and Volume Properties
  Accessible surface: 480.26  Positive charged surface: 220.439  Negative charged surface: 259.821  Volume: 242
  Hydrophobic surface: 200.993  Hydrophilic surface: 279.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02828675
PUBCHEM-ZINC01870826