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ENAMINE-ZINC03217759

 MMsINC code: MMs01311331
Type: Neutral
Formula: C12H9BrOS2
SMILES:   Brc1ccc(SCC(=O)c2sccc2)cc1
InChI:   InChI=1/C12H9BrOS2/c13-9-3-5-10(6-4-9)16-8-11(14)12-2-1-7-15-12/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.239 g/mol  logS: -5.40259  SlogP: 4.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441868  Sterimol/B1: 2.37453  Sterimol/B2: 2.37557  Sterimol/B3: 3.79383
  Sterimol/B4: 4.23129  Sterimol/L: 16.1644 
 
 Surface and Volume Properties
  Accessible surface: 482.004  Positive charged surface: 165.164  Negative charged surface: 316.84  Volume: 242.125
  Hydrophobic surface: 415.013  Hydrophilic surface: 66.991
 
 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.