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ENAMINE-ZINC03606082

 MMsINC code: MMs01522505
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1c2c(ccc1OCC(=O)NC1CCS(=O)(=O)C1)cccc2
InChI:   InChI=1/C16H16BrNO4S/c17-16-13-4-2-1-3-11(13)5-6-14(16)22-9-15(19)18-12-7-8-23(20,21)10-12/h1-6,12H,7-10H2,(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -5.03788  SlogP: 2.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256664  Sterimol/B1: 3.53201  Sterimol/B2: 3.65593  Sterimol/B3: 3.87979
  Sterimol/B4: 5.38433  Sterimol/L: 18.2468 
 
 Surface and Volume Properties
  Accessible surface: 589.704  Positive charged surface: 283.621  Negative charged surface: 295.011  Volume: 313.5
  Hydrophobic surface: 468.707  Hydrophilic surface: 120.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.