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PUBCHEM-ZINC02584155

 MMsINC code: MMs02904531
Type: Neutral
Formula: C10H9BrO2S
SMILES:   Brc1cc(C(O)=O)c(SCC=C)cc1
InChI:   InChI=1/C10H9BrO2S/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h2-4,6H,1,5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.15 g/mol  logS: -3.9623  SlogP: 3.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336512  Sterimol/B1: 2.35224  Sterimol/B2: 3.31435  Sterimol/B3: 4.72745
  Sterimol/B4: 5.01301  Sterimol/L: 13.3992 
 
 Surface and Volume Properties
  Accessible surface: 431.632  Positive charged surface: 186.321  Negative charged surface: 245.31  Volume: 210
  Hydrophobic surface: 267.453  Hydrophilic surface: 164.179
 
 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


MMs02904532
PUBCHEM-ZINC02584155