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NCID-ZINC01596534

 MMsINC code: MMs02250500
Type: Neutral
Formula: C8H9BrOS
SMILES:   Brc1sc(cc1)C(=O)CCC
InChI:   InChI=1/C8H9BrOS/c1-2-3-6(10)7-4-5-8(9)11-7/h4-5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.129 g/mol  logS: -3.62246  SlogP: 3.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280669  Sterimol/B1: 2.37559  Sterimol/B2: 2.37616  Sterimol/B3: 3.93272
  Sterimol/B4: 4.14944  Sterimol/L: 13.1227 
 
 Surface and Volume Properties
  Accessible surface: 390.58  Positive charged surface: 169.055  Negative charged surface: 221.525  Volume: 179.75
  Hydrophobic surface: 335.623  Hydrophilic surface: 54.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.