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PUBCHEM-ZINC06270599

 MMsINC code: MMs03651028
Type: Neutral
Formula: C16H12N2O4S2
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H12N2O4S2/c19-13-9-5-4-6-11(13)10-14-15(20)17-16(23-14)18-24(21,22)12-7-2-1-3-8-12/h1-10,19H,(H,17,18,20)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -4.87043  SlogP: 2.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500651  Sterimol/B1: 2.48081  Sterimol/B2: 2.63526  Sterimol/B3: 4.70483
  Sterimol/B4: 7.35528  Sterimol/L: 15.252 
 
 Surface and Volume Properties
  Accessible surface: 553.079  Positive charged surface: 261.607  Negative charged surface: 291.472  Volume: 299.25
  Hydrophobic surface: 344.208  Hydrophilic surface: 208.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.