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PUBCHEM-ZINC05132404

 MMsINC code: MMs03207372
Type: Neutral
Formula: C8H8BrNS
SMILES:   Brc1ccccc1\N=C(\S)/C
InChI:   InChI=1/C8H8BrNS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.129 g/mol  logS: -3.98269  SlogP: 3.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423908  Sterimol/B1: 2.42243  Sterimol/B2: 3.20573  Sterimol/B3: 4.2897
  Sterimol/B4: 4.88482  Sterimol/L: 10.9397 
 
 Surface and Volume Properties
  Accessible surface: 377.548  Positive charged surface: 162.944  Negative charged surface: 214.604  Volume: 177.625
  Hydrophobic surface: 327.615  Hydrophilic surface: 49.933
 
 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.