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CHEMBLOCK-ZINC00106815

 MMsINC code: MMs00498530
Type: Neutral
Formula: C12H9NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(cc1)C(OC2)=O
InChI:   InChI=1/C12H9NO4S2/c14-12-10-4-3-9(6-8(10)7-17-12)13-19(15,16)11-2-1-5-18-11/h1-6,13H,7H2

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Potential Energy
Epot(MMFF94)=52.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.51586  SlogP: 2.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204302  Sterimol/B1: 2.67685  Sterimol/B2: 3.79158  Sterimol/B3: 3.79688
  Sterimol/B4: 6.04609  Sterimol/L: 12.2418 
 
 Surface and Volume Properties
  Accessible surface: 454.469  Positive charged surface: 218.884  Negative charged surface: 235.585  Volume: 235.5
  Hydrophobic surface: 285.9  Hydrophilic surface: 168.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.