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ENAMINE-ZINC03523886

 MMsINC code: MMs01490636
Type: Neutral
Formula: C14H11BrO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C14H11BrO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=63.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.208 g/mol  logS: -5.12456  SlogP: 3.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474811  Sterimol/B1: 2.37485  Sterimol/B2: 2.37527  Sterimol/B3: 3.58079
  Sterimol/B4: 4.96514  Sterimol/L: 19.0993 
 
 Surface and Volume Properties
  Accessible surface: 551.92  Positive charged surface: 258.476  Negative charged surface: 293.443  Volume: 277.5
  Hydrophobic surface: 465.96  Hydrophilic surface: 85.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.