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PUBCHEM-ZINC05583101

 MMsINC code: MMs03313962
Type: Ionized
Formula: C9H12BrNO3S
SMILES:   BrCC[n+]1ccccc1CCS(=O)(=O)[O-]
InChI:   InChI=1/C9H12BrNO3S/c10-5-7-11-6-2-1-3-9(11)4-8-15(12,13)14/h1-3,6H,4-5,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.169 g/mol  logS: -1.36991  SlogP: 0.72307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152463  Sterimol/B1: 2.40903  Sterimol/B2: 2.94219  Sterimol/B3: 3.45505
  Sterimol/B4: 8.45968  Sterimol/L: 11.6645 
 
 Surface and Volume Properties
  Accessible surface: 433.823  Positive charged surface: 187.888  Negative charged surface: 245.935  Volume: 222
  Hydrophobic surface: 221.93  Hydrophilic surface: 211.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03313961
PUBCHEM-ZINC05583101