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PUBCHEM-ZINC00480723

 MMsINC code: MMs02689736
Type: Neutral
Formula: C10H6Br2S
SMILES:   Brc1cc(Br)sc1-c1ccccc1
InChI:   InChI=1/C10H6Br2S/c11-8-6-9(12)13-10(8)7-4-2-1-3-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.032 g/mol  logS: -5.92585  SlogP: 4.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447068  Sterimol/B1: 2.9981  Sterimol/B2: 3.56739  Sterimol/B3: 3.61518
  Sterimol/B4: 4.47203  Sterimol/L: 13.1715 
 
 Surface and Volume Properties
  Accessible surface: 420.321  Positive charged surface: 116.059  Negative charged surface: 304.262  Volume: 214.875
  Hydrophobic surface: 420.321  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.