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CHEMDIV-ZINC00229729

 MMsINC code: MMs00844738
Type: Ionized
Formula: C10H6BrO3S-
SMILES:   Brc1c2cc(OC)ccc2sc1C(=O)[O-]
InChI:   InChI=1/C10H7BrO3S/c1-14-5-2-3-7-6(4-5)8(11)9(15-7)10(12)13/h2-4H,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=40.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -4.40885  SlogP: 2.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163777  Sterimol/B1: 2.6314  Sterimol/B2: 2.71856  Sterimol/B3: 4.38621
  Sterimol/B4: 4.80117  Sterimol/L: 13.3004 
 
 Surface and Volume Properties
  Accessible surface: 410.799  Positive charged surface: 165.005  Negative charged surface: 240.655  Volume: 205.75
  Hydrophobic surface: 321.32  Hydrophilic surface: 89.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00844737
CHEMDIV-ZINC00229729