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NCID-ZINC01872884

 MMsINC code: MMs02376866
Type: Neutral
Formula: C10H6BrNS
SMILES:   BrCc1c2c(sc1C#N)cccc2
InChI:   InChI=1/C10H6BrNS/c11-5-8-7-3-1-2-4-9(7)13-10(8)6-12/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.135 g/mol  logS: -4.45625  SlogP: 3.93428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352324  Sterimol/B1: 2.13311  Sterimol/B2: 3.07058  Sterimol/B3: 3.87986
  Sterimol/B4: 5.62326  Sterimol/L: 11.7533 
 
 Surface and Volume Properties
  Accessible surface: 389.667  Positive charged surface: 137.893  Negative charged surface: 247.905  Volume: 195.5
  Hydrophobic surface: 229.272  Hydrophilic surface: 160.395
 
 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.