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PUBCHEM-ZINC03631899

 MMsINC code: MMs03027901
Type: Neutral
Formula: C10H7BrO2S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.134 g/mol  logS: -4.00657  SlogP: 3.29087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812204  Sterimol/B1: 3.07399  Sterimol/B2: 3.16474  Sterimol/B3: 4.929
  Sterimol/B4: 5.46264  Sterimol/L: 11.1714 
 
 Surface and Volume Properties
  Accessible surface: 408.289  Positive charged surface: 156.532  Negative charged surface: 248.176  Volume: 200.5
  Hydrophobic surface: 317.764  Hydrophilic surface: 90.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03027902
PUBCHEM-ZINC03631899