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NCID-ZINC01688658

 MMsINC code: MMs02321272
Type: Neutral
Formula: C7H6N2S
SMILES:   s1c2c(nc1)c(N)ccc2
InChI:   InChI=1/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -1.79087  SlogP: 1.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.95816e-07  Sterimol/B1: 2.18413  Sterimol/B2: 2.18587  Sterimol/B3: 3.17132
  Sterimol/B4: 5.49927  Sterimol/L: 9.62679 
 
 Surface and Volume Properties
  Accessible surface: 314.278  Positive charged surface: 184.58  Negative charged surface: 129.698  Volume: 136.125
  Hydrophobic surface: 203.845  Hydrophilic surface: 110.433
 
 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.