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PUBCHEM-ZINC04419603

 MMsINC code: MMs03120441
Type: Neutral
Formula: C11H7BrOS2
SMILES:   Brc1ccsc1C(=O)\C=C\c1ccsc1
InChI:   InChI=1/C11H7BrOS2/c12-9-4-6-15-11(9)10(13)2-1-8-3-5-14-7-8/h1-7H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.212 g/mol  logS: -4.51432  SlogP: 4.4682  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.12939e-07  Sterimol/B1: 2.18634  Sterimol/B2: 2.19041  Sterimol/B3: 4.21142
  Sterimol/B4: 4.70722  Sterimol/L: 14.5617 
 
 Surface and Volume Properties
  Accessible surface: 446.48  Positive charged surface: 119.43  Negative charged surface: 327.05  Volume: 225.75
  Hydrophobic surface: 422.528  Hydrophilic surface: 23.952
 
 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.