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PUBCHEM-ZINC00020478

 MMsINC code: MMs02626799
Type: Neutral
Formula: C13H9BrN2S
SMILES:   Brc1cc(Sc2cccc(N)c2C#N)ccc1
InChI:   InChI=1/C13H9BrN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.199 g/mol  logS: -5.39234  SlogP: 4.05418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104738  Sterimol/B1: 2.45664  Sterimol/B2: 4.34329  Sterimol/B3: 5.1758
  Sterimol/B4: 6.1135  Sterimol/L: 13.3851 
 
 Surface and Volume Properties
  Accessible surface: 476.71  Positive charged surface: 201.535  Negative charged surface: 275.175  Volume: 246.125
  Hydrophobic surface: 330.007  Hydrophilic surface: 146.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.