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PUBCHEM-ZINC04461439

 MMsINC code: MMs03122557
Type: Neutral
Formula: C14H13NO4S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(OCC)=O)C1=S
InChI:   InChI=1/C14H13NO4S2/c1-2-19-12(17)8-15-13(18)11(21-14(15)20)7-9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -4.61138  SlogP: 2.1565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503456  Sterimol/B1: 3.15047  Sterimol/B2: 3.15529  Sterimol/B3: 3.34355
  Sterimol/B4: 8.1371  Sterimol/L: 15.1079 
 
 Surface and Volume Properties
  Accessible surface: 547.516  Positive charged surface: 287.288  Negative charged surface: 260.227  Volume: 278.75
  Hydrophobic surface: 305.841  Hydrophilic surface: 241.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.