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ACROSORGANICS-ZINC03875554

 MMsINC code: MMs00016240
Type: Neutral
Formula: C14H8O5S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=59.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.279 g/mol  logS: -3.93507  SlogP: 1.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178213  Sterimol/B1: 2.76745  Sterimol/B2: 3.17559  Sterimol/B3: 4.85722
  Sterimol/B4: 5.01624  Sterimol/L: 12.7413 
 
 Surface and Volume Properties
  Accessible surface: 435.422  Positive charged surface: 201.27  Negative charged surface: 234.151  Volume: 229.25
  Hydrophobic surface: 276.905  Hydrophilic surface: 158.517
 
 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


MMs00016241
ACROSORGANICS-ZINC03875554