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IFLAB-ZINC04356908

 MMsINC code: MMs02046635
Type: Neutral
Formula: C12H9NO6S2
SMILES:   S1\C(=C\c2occc2)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C12H9NO6S2/c14-9(15)5-7(11(17)18)13-10(16)8(21-12(13)20)4-6-2-1-3-19-6/h1-4,7H,5H2,(H,14,15)(H,17,18)/b8-4+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -3.86312  SlogP: 1.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163471  Sterimol/B1: 3.24413  Sterimol/B2: 4.13349  Sterimol/B3: 4.929
  Sterimol/B4: 5.06585  Sterimol/L: 12.9881 
 
 Surface and Volume Properties
  Accessible surface: 492.953  Positive charged surface: 219.536  Negative charged surface: 273.417  Volume: 254.875
  Hydrophobic surface: 218.3  Hydrophilic surface: 274.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02046636
IFLAB-ZINC04356908