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PUBCHEM-ZINC01967404

 MMsINC code: MMs02835343
Type: Neutral
Formula: C16H13NO5S2
SMILES:   S(=O)(=O)(\C(=C/c1ccccc1S(O)(=O)=O)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO5S2/c1-12-6-8-14(9-7-12)23(18,19)15(11-17)10-13-4-2-3-5-16(13)24(20,21)22/h2-10H,1H3,(H,20,21,22)/b15-10+

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Potential Energy
Epot(MMFF94)=65.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -4.7662  SlogP: 2.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903113  Sterimol/B1: 2.99844  Sterimol/B2: 4.36714  Sterimol/B3: 5.33837
  Sterimol/B4: 5.43634  Sterimol/L: 15.7637 
 
 Surface and Volume Properties
  Accessible surface: 560.716  Positive charged surface: 243.502  Negative charged surface: 317.214  Volume: 299.375
  Hydrophobic surface: 345.672  Hydrophilic surface: 215.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02835344
PUBCHEM-ZINC01967404