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ENAMINE-ZINC03167461

 MMsINC code: MMs01293094
Type: Neutral
Formula: C6H5BrN2S
SMILES:   BrCc1nc(sc1)CC#N
InChI:   InChI=1/C6H5BrN2S/c7-3-5-4-10-6(9-5)1-2-8/h4H,1,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.09 g/mol  logS: -1.71874  SlogP: 2.37045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124591  Sterimol/B1: 2.70385  Sterimol/B2: 3.16225  Sterimol/B3: 3.22085
  Sterimol/B4: 5.16338  Sterimol/L: 10.4625 
 
 Surface and Volume Properties
  Accessible surface: 362.001  Positive charged surface: 147.718  Negative charged surface: 214.283  Volume: 158
  Hydrophobic surface: 162.575  Hydrophilic surface: 199.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.