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PUBCHEM-ZINC05944112

MMsINC code: MMs03455257

Type: Neutral
Formula: C8H11BrNO3S+
SMILES:   Brc1ccc[n+](c1)CCCS(O)(=O)=O
InChI:   InChI=1/C8H10BrNO3S/c9-8-3-1-4-10(7-8)5-2-6-14(11,12)13/h1,3-4,7H,2,5-6H2/p+1

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Potential Energy
Epot(MMFF94)=23.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.15 g/mol  logS: -1.30907  SlogP: 0.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860319  Sterimol/B1: 2.42832  Sterimol/B2: 2.96552  Sterimol/B3: 3.59216
  Sterimol/B4: 6.20147  Sterimol/L: 13.4199 
 
 Surface and Volume Properties
  Accessible surface: 436.4  Positive charged surface: 210.553  Negative charged surface: 225.846  Volume: 204.25
  Hydrophobic surface: 282.378  Hydrophilic surface: 154.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03455258
PUBCHEM-ZINC05944112