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PUBCHEM-ZINC05027933

 MMsINC code: MMs03190462
Type: Neutral
Formula: C10H12BrNO4S2
SMILES:   Brc1ccc(S(=O)(=O)NC(C(O)=O)CSC)cc1
InChI:   InChI=1/C10H12BrNO4S2/c1-17-6-9(10(13)14)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=23.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.245 g/mol  logS: -3.30097  SlogP: 1.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245333  Sterimol/B1: 2.32029  Sterimol/B2: 4.09232  Sterimol/B3: 4.43667
  Sterimol/B4: 8.32868  Sterimol/L: 12.5246 
 
 Surface and Volume Properties
  Accessible surface: 495.197  Positive charged surface: 216.647  Negative charged surface: 278.55  Volume: 259.625
  Hydrophobic surface: 318.028  Hydrophilic surface: 177.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03190463
PUBCHEM-ZINC05027933