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PUBCHEM-ZINC03107498

 MMsINC code: MMs02995116
Type: Tautomer
Formula: C11H7BrO2S2
SMILES:   Br\C(=C(\O)/c1sccc1)\C(=O)c1sccc1
InChI:   InChI=1/C11H7BrO2S2/c12-9(10(13)7-3-1-5-15-7)11(14)8-4-2-6-16-8/h1-6,13H/b10-9-

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Potential Energy
Epot(MMFF94)=78.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.211 g/mol  logS: -4.41001  SlogP: 4.4229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794423  Sterimol/B1: 2.26658  Sterimol/B2: 2.99832  Sterimol/B3: 4.20592
  Sterimol/B4: 6.55281  Sterimol/L: 12.5154 
 
 Surface and Volume Properties
  Accessible surface: 439.768  Positive charged surface: 152.839  Negative charged surface: 286.929  Volume: 228.875
  Hydrophobic surface: 389.071  Hydrophilic surface: 50.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02995115
PUBCHEM-ZINC03107498