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PUBCHEM-ZINC06529646

 MMsINC code: MMs03785190
Type: Neutral
Formula: C11H7BrN2S
SMILES:   BrC(SCc1ccccc1)=C(C#N)C#N
InChI:   InChI=1/C11H7BrN2S/c12-11(10(6-13)7-14)15-8-9-4-2-1-3-5-9/h1-5H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.161 g/mol  logS: -4.83551  SlogP: 3.94877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110403  Sterimol/B1: 3.60956  Sterimol/B2: 3.66642  Sterimol/B3: 4.51848
  Sterimol/B4: 4.77236  Sterimol/L: 14.5711 
 
 Surface and Volume Properties
  Accessible surface: 450.799  Positive charged surface: 174.584  Negative charged surface: 276.216  Volume: 223.375
  Hydrophobic surface: 278.013  Hydrophilic surface: 172.786
 
 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.