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ENAMINE-ZINC06948819

 MMsINC code: MMs01716708
Type: Neutral
Formula: C14H11BrClNO4S
SMILES:   Brc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1C(OC)=O
InChI:   InChI=1/C14H11BrClNO4S/c1-21-14(18)10-7-6-9(16)8-12(10)17-22(19,20)13-5-3-2-4-11(13)15/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=60.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.668 g/mol  logS: -5.25313  SlogP: 3.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842839  Sterimol/B1: 3.57328  Sterimol/B2: 3.95331  Sterimol/B3: 4.43205
  Sterimol/B4: 6.84855  Sterimol/L: 14.9682 
 
 Surface and Volume Properties
  Accessible surface: 527.617  Positive charged surface: 235.697  Negative charged surface: 291.921  Volume: 293.375
  Hydrophobic surface: 437.561  Hydrophilic surface: 90.056
 
 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.