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CHEMDIV-ZINC01148460

 MMsINC code: MMs00863302
Type: Neutral
Formula: C12H10BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2C(OC)=O)cc1
InChI:   InChI=1/C12H10BrNO4S2/c1-18-12(15)8-4-2-3-5-9(8)14-20(16,17)11-7-6-10(13)19-11/h2-7,14H,1H3

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Potential Energy
Epot(MMFF94)=57.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.251 g/mol  logS: -4.79511  SlogP: 3.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297993  Sterimol/B1: 2.26634  Sterimol/B2: 5.11766  Sterimol/B3: 5.16707
  Sterimol/B4: 7.76736  Sterimol/L: 12.7991 
 
 Surface and Volume Properties
  Accessible surface: 514.835  Positive charged surface: 232.442  Negative charged surface: 282.393  Volume: 273.125
  Hydrophobic surface: 415.763  Hydrophilic surface: 99.072
 
 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.