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PUBCHEM-ZINC00330058

 MMsINC code: MMs02656357
Type: Neutral
Formula: C9H6Br2S
SMILES:   Brc1c2c(sc1CBr)cccc2
InChI:   InChI=1/C9H6Br2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.021 g/mol  logS: -5.19571  SlogP: 4.8251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315247  Sterimol/B1: 2.31793  Sterimol/B2: 3.79978  Sterimol/B3: 3.8346
  Sterimol/B4: 4.83049  Sterimol/L: 11.7032 
 
 Surface and Volume Properties
  Accessible surface: 399.614  Positive charged surface: 121.505  Negative charged surface: 272.574  Volume: 203.375
  Hydrophobic surface: 305.085  Hydrophilic surface: 94.529
 
 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.