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PUBCHEM-ZINC02009366

 MMsINC code: MMs02848236
Type: Neutral
Formula: C10H11BrS2
SMILES:   BrCC1SC(SC1)c1ccccc1
InChI:   InChI=1/C10H11BrS2/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.234 g/mol  logS: -4.4653  SlogP: 4.0242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0956358  Sterimol/B1: 3.35624  Sterimol/B2: 4.29577  Sterimol/B3: 4.35927
  Sterimol/B4: 4.51823  Sterimol/L: 12.6963 
 
 Surface and Volume Properties
  Accessible surface: 430.085  Positive charged surface: 194.875  Negative charged surface: 235.21  Volume: 218.25
  Hydrophobic surface: 281.71  Hydrophilic surface: 148.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.