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ENAMINE-ZINC03888575

 MMsINC code: MMs01529659
Type: Neutral
Formula: C15H11NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(cc1C(O)=O)cccc2
InChI:   InChI=1/C15H11NO4S2/c17-15(18)12-8-10-4-1-2-5-11(10)9-13(12)16-22(19,20)14-6-3-7-21-14/h1-9,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=64.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -4.85901  SlogP: 3.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23217  Sterimol/B1: 3.63164  Sterimol/B2: 3.66699  Sterimol/B3: 4.99485
  Sterimol/B4: 6.85977  Sterimol/L: 12.8658 
 
 Surface and Volume Properties
  Accessible surface: 506.999  Positive charged surface: 230.339  Negative charged surface: 268.985  Volume: 274.875
  Hydrophobic surface: 350.99  Hydrophilic surface: 156.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01529660
ENAMINE-ZINC03888575