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ENAMINE-ZINC04808159

 MMsINC code: MMs01552541
Type: Neutral
Formula: C13H9BrO4S
SMILES:   Brc1cc(C(OCC(=O)c2sccc2)=O)c(O)cc1
InChI:   InChI=1/C13H9BrO4S/c14-8-3-4-10(15)9(6-8)13(17)18-7-11(16)12-2-1-5-19-12/h1-6,15H,7H2

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Potential Energy
Epot(MMFF94)=61.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.181 g/mol  logS: -4.40097  SlogP: 3.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00475971  Sterimol/B1: 2.27813  Sterimol/B2: 2.47049  Sterimol/B3: 4.67632
  Sterimol/B4: 5.22768  Sterimol/L: 15.9132 
 
 Surface and Volume Properties
  Accessible surface: 514.662  Positive charged surface: 207.076  Negative charged surface: 307.586  Volume: 257.125
  Hydrophobic surface: 401.763  Hydrophilic surface: 112.899
 
 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.