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CHEMSTAR-ZINC03095023

 MMsINC code: MMs01083085
Type: Neutral
Formula: C7H5BrOS
SMILES:   BrC1Cc2sccc2C1=O
InChI:   InChI=1/C7H5BrOS/c8-5-3-6-4(7(5)9)1-2-10-6/h1-2,5H,3H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.086 g/mol  logS: -2.77386  SlogP: 2.67027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796601  Sterimol/B1: 2.57892  Sterimol/B2: 3.50776  Sterimol/B3: 3.55066
  Sterimol/B4: 4.70669  Sterimol/L: 10.4718 
 
 Surface and Volume Properties
  Accessible surface: 338.13  Positive charged surface: 111.625  Negative charged surface: 226.504  Volume: 152.5
  Hydrophobic surface: 209.69  Hydrophilic surface: 128.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.