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ASINEX-ZINC06681576

 MMsINC code: MMs00445039
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1C(=O)NC
InChI:   InChI=1/C14H14N2O5S2/c1-8-3-4-9(14(18)19)5-11(8)16-23(20,21)10-6-12(22-7-10)13(17)15-2/h3-7,16H,1-2H3,(H,15,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=40.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.12939  SlogP: 1.91512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182908  Sterimol/B1: 2.27078  Sterimol/B2: 3.10961  Sterimol/B3: 6.21323
  Sterimol/B4: 7.96674  Sterimol/L: 14.74 
 
 Surface and Volume Properties
  Accessible surface: 550.582  Positive charged surface: 290.552  Negative charged surface: 260.031  Volume: 292.875
  Hydrophobic surface: 327.031  Hydrophilic surface: 223.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00445040
ASINEX-ZINC06681576