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PUBCHEM-ZINC03631899

 MMsINC code: MMs03027902
Type: Ionized
Formula: C10H6BrO2S-
SMILES:   Brc1cc2c(scc2CC(=O)[O-])cc1
InChI:   InChI=1/C10H7BrO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.126 g/mol  logS: -4.26702  SlogP: 1.95617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647  Sterimol/B1: 2.88567  Sterimol/B2: 3.19335  Sterimol/B3: 4.99635
  Sterimol/B4: 5.0468  Sterimol/L: 10.9175 
 
 Surface and Volume Properties
  Accessible surface: 396.657  Positive charged surface: 121.982  Negative charged surface: 269.831  Volume: 198.625
  Hydrophobic surface: 314.919  Hydrophilic surface: 81.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03027901
PUBCHEM-ZINC03631899