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APOLLO-ZINC02565092

 MMsINC code: MMs00054066
Type: Neutral
Formula: C6H3Br3OS
SMILES:   Brc1sc(cc1)C(=O)C(Br)Br
InChI:   InChI=1/C6H3Br3OS/c7-4-2-1-3(11-4)5(10)6(8)9/h1-2,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.867 g/mol  logS: -4.9659  SlogP: 4.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401829  Sterimol/B1: 2.55035  Sterimol/B2: 2.67495  Sterimol/B3: 3.32834
  Sterimol/B4: 5.20672  Sterimol/L: 12.2978 
 
 Surface and Volume Properties
  Accessible surface: 398.694  Positive charged surface: 66.2143  Negative charged surface: 332.48  Volume: 197.25
  Hydrophobic surface: 214.929  Hydrophilic surface: 183.765
 
 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.