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CHEMBLOCK-ZINC01080701

 MMsINC code: MMs00515380
Type: Neutral
Formula: C12H8BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)Nc2cc3c(cc2)C(OC3)=O)cc1
InChI:   InChI=1/C12H8BrNO4S2/c13-10-3-4-11(19-10)20(16,17)14-8-1-2-9-7(5-8)6-18-12(9)15/h1-5,14H,6H2

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Potential Energy
Epot(MMFF94)=51.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.235 g/mol  logS: -4.91751  SlogP: 3.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210485  Sterimol/B1: 2.87198  Sterimol/B2: 3.06049  Sterimol/B3: 4.58725
  Sterimol/B4: 7.44134  Sterimol/L: 12.2558 
 
 Surface and Volume Properties
  Accessible surface: 502.877  Positive charged surface: 201.756  Negative charged surface: 301.122  Volume: 261.875
  Hydrophobic surface: 330.561  Hydrophilic surface: 172.316
 
 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.