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ACROSORGANICS-ZINC03964228

 MMsINC code: MMs00016439
Type: Neutral
Formula: C14H8O8S2
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)C(=O)c1c(ccc(S(O)(=O)=O)c1)C2=O
InChI:   InChI=1/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=46.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.342 g/mol  logS: -3.98514  SlogP: -0.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295763  Sterimol/B1: 2.44082  Sterimol/B2: 2.95896  Sterimol/B3: 3.44766
  Sterimol/B4: 5.93925  Sterimol/L: 16.0298 
 
 Surface and Volume Properties
  Accessible surface: 514.004  Positive charged surface: 190.192  Negative charged surface: 323.811  Volume: 264.5
  Hydrophobic surface: 201.057  Hydrophilic surface: 312.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs00016440
ACROSORGANICS-ZINC03964228