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ENAMINE-ZINC03192447

 MMsINC code: MMs01301738
Type: Neutral
Formula: C8H10BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N)c(OCC)cc1
InChI:   InChI=1/C8H10BrNO3S/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h3-5H,2H2,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=6.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.142 g/mol  logS: -3.07947  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820026  Sterimol/B1: 3.01522  Sterimol/B2: 3.25335  Sterimol/B3: 4.42405
  Sterimol/B4: 5.30256  Sterimol/L: 12.5255 
 
 Surface and Volume Properties
  Accessible surface: 423.59  Positive charged surface: 192.044  Negative charged surface: 231.546  Volume: 200.75
  Hydrophobic surface: 276.614  Hydrophilic surface: 146.976
 
 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


MMs01301739
ENAMINE-ZINC03192447