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IBS-ZINC01754547

 MMsINC code: MMs01772830
Type: Neutral
Formula: C13H11NO4S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C13H11NO4S2/c15-9-3-1-8(2-4-9)7-10-12(18)14(13(19)20-10)6-5-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)/b10-7+

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Potential Energy
Epot(MMFF94)=39.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -3.75376  SlogP: 2.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844404  Sterimol/B1: 2.39838  Sterimol/B2: 4.27812  Sterimol/B3: 4.29205
  Sterimol/B4: 5.57461  Sterimol/L: 13.6902 
 
 Surface and Volume Properties
  Accessible surface: 508.069  Positive charged surface: 246.426  Negative charged surface: 261.642  Volume: 261.375
  Hydrophobic surface: 230.227  Hydrophilic surface: 277.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01772831
IBS-ZINC01754547