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ENAMINE-ZINC03438117

 MMsINC code: MMs01442171
Type: Neutral
Formula: C14H18BrNO4S
SMILES:   Brc1cc(C)c(SCC(OCC(=O)NCCOC)=O)cc1
InChI:   InChI=1/C14H18BrNO4S/c1-10-7-11(15)3-4-12(10)21-9-14(18)20-8-13(17)16-5-6-19-2/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=64.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.271 g/mol  logS: -4.38052  SlogP: 2.15542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119337  Sterimol/B1: 1.969  Sterimol/B2: 2.63206  Sterimol/B3: 3.26821
  Sterimol/B4: 6.81713  Sterimol/L: 21.2061 
 
 Surface and Volume Properties
  Accessible surface: 622.954  Positive charged surface: 378.664  Negative charged surface: 244.29  Volume: 309.5
  Hydrophobic surface: 499.699  Hydrophilic surface: 123.255
 
 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.