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IBS-ZINC05497984

 MMsINC code: MMs01953687
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-1-5-11(6-2-9)15-22(20,21)12-7-3-10(4-8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=45.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.309 g/mol  logS: -2.98552  SlogP: 1.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160086  Sterimol/B1: 2.43231  Sterimol/B2: 4.55558  Sterimol/B3: 5.35154
  Sterimol/B4: 5.90407  Sterimol/L: 13.624 
 
 Surface and Volume Properties
  Accessible surface: 504.738  Positive charged surface: 255.357  Negative charged surface: 249.381  Volume: 260.25
  Hydrophobic surface: 232.385  Hydrophilic surface: 272.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01953688
IBS-ZINC05497984