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IFLAB-ZINC04078553

 MMsINC code: MMs02013773
Type: Neutral
Formula: C11H7NO5S2
SMILES:   S(O)(=O)c1cc(S(O)=O)c2NC(=O)c3c2c1ccc3
InChI:   InChI=1/C11H7NO5S2/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6/h1-4H,(H,12,13)(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=85.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.311 g/mol  logS: -3.98635  SlogP: 0.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382177  Sterimol/B1: 3.10275  Sterimol/B2: 3.13331  Sterimol/B3: 3.53388
  Sterimol/B4: 6.31659  Sterimol/L: 11.5137 
 
 Surface and Volume Properties
  Accessible surface: 438.024  Positive charged surface: 225.378  Negative charged surface: 201.825  Volume: 219.625
  Hydrophobic surface: 156.153  Hydrophilic surface: 281.871
 
 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


MMs02013774
IFLAB-ZINC04078553