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PUBCHEM-ZINC05944112

 MMsINC code: MMs03455258
Type: Ionized
Formula: C8H10BrNO3S
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.142 g/mol  logS: -1.38059  SlogP: 0.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100831  Sterimol/B1: 2.45518  Sterimol/B2: 3.23399  Sterimol/B3: 3.46224
  Sterimol/B4: 6.16369  Sterimol/L: 13.1467 
 
 Surface and Volume Properties
  Accessible surface: 427.037  Positive charged surface: 184.101  Negative charged surface: 242.937  Volume: 202
  Hydrophobic surface: 281.908  Hydrophilic surface: 145.129
 
 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:


MMs03455257
PUBCHEM-ZINC05944112