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ENAMINE-ZINC03438145

 MMsINC code: MMs01442194
Type: Neutral
Formula: C16H22BrNO3S
SMILES:   Brc1cc(C)c(SCC(OCC(=O)NC(CCC)C)=O)cc1
InChI:   InChI=1/C16H22BrNO3S/c1-4-5-12(3)18-15(19)9-21-16(20)10-22-14-7-6-13(17)8-11(14)2/h6-8,12H,4-5,9-10H2,1-3H3,(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.326 g/mol  logS: -5.60929  SlogP: 3.69762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357839  Sterimol/B1: 2.34673  Sterimol/B2: 2.54561  Sterimol/B3: 5.09649
  Sterimol/B4: 5.88391  Sterimol/L: 20.7412 
 
 Surface and Volume Properties
  Accessible surface: 651.117  Positive charged surface: 367.128  Negative charged surface: 283.988  Volume: 335.125
  Hydrophobic surface: 501.152  Hydrophilic surface: 149.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.