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ENAMINE-ZINC02842294

 MMsINC code: MMs01287885
Type: Neutral
Formula: C10H14BrNO3S
SMILES:   Brc1cc(S(=O)(=O)NCCC)ccc1OC
InChI:   InChI=1/C10H14BrNO3S/c1-3-6-12-16(13,14)8-4-5-10(15-2)9(11)7-8/h4-5,7,12H,3,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=15.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.196 g/mol  logS: -2.89261  SlogP: 2.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114035  Sterimol/B1: 2.81723  Sterimol/B2: 2.88755  Sterimol/B3: 5.08315
  Sterimol/B4: 6.70649  Sterimol/L: 14.0145 
 
 Surface and Volume Properties
  Accessible surface: 482.583  Positive charged surface: 266.658  Negative charged surface: 215.925  Volume: 240.875
  Hydrophobic surface: 374.015  Hydrophilic surface: 108.568
 
 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.