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NCID-ZINC05052222

 MMsINC code: MMs02433794
Type: Neutral
Formula: C8H8N2S
SMILES:   S1Cc2c(N=C1N)cccc2
InChI:   InChI=1/C8H8N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h1-4H,5H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -2.95797  SlogP: 2.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236547  Sterimol/B1: 2.71041  Sterimol/B2: 2.93763  Sterimol/B3: 4.1724
  Sterimol/B4: 4.19993  Sterimol/L: 10.8926 
 
 Surface and Volume Properties
  Accessible surface: 342.991  Positive charged surface: 198.207  Negative charged surface: 144.783  Volume: 153.625
  Hydrophobic surface: 202.512  Hydrophilic surface: 140.479
 
 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.