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NCID-ZINC01587803

 MMsINC code: MMs02243507
Type: Neutral
Formula: C12H8Br2O4S
SMILES:   Brc1cc(S(=O)(=O)c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C12H8Br2O4S/c13-7-1-3-9(15)11(5-7)19(17,18)12-6-8(14)2-4-10(12)16/h1-6,15-16H

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Potential Energy
Epot(MMFF94)=49.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.066 g/mol  logS: -4.80631  SlogP: 3.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173632  Sterimol/B1: 2.33344  Sterimol/B2: 3.98874  Sterimol/B3: 4.50394
  Sterimol/B4: 5.35143  Sterimol/L: 13.9745 
 
 Surface and Volume Properties
  Accessible surface: 493.957  Positive charged surface: 150.679  Negative charged surface: 343.278  Volume: 266.5
  Hydrophobic surface: 380.622  Hydrophilic surface: 113.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.