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ENAMINE-ZINC03438115

 MMsINC code: MMs01442170
Type: Neutral
Formula: C14H18BrNO3S
SMILES:   Brc1cc(C)c(SCC(OCC(=O)NC(C)C)=O)cc1
InChI:   InChI=1/C14H18BrNO3S/c1-9(2)16-13(17)7-19-14(18)8-20-12-5-4-11(15)6-10(12)3/h4-6,9H,7-8H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=55.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.272 g/mol  logS: -4.8923  SlogP: 2.91742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189923  Sterimol/B1: 1.969  Sterimol/B2: 3.06285  Sterimol/B3: 3.49613
  Sterimol/B4: 6.97036  Sterimol/L: 19.5263 
 
 Surface and Volume Properties
  Accessible surface: 596.627  Positive charged surface: 323.076  Negative charged surface: 273.552  Volume: 300.625
  Hydrophobic surface: 445.797  Hydrophilic surface: 150.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.