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ACROSORGANICS-ZINC00967257

 MMsINC code: MMs00008307
Type: Neutral
Formula: C3H4N2S
SMILES:   s1ccnc1N
InChI:   InChI=1/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.340978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.145 g/mol  logS: -0.57713  SlogP: 0.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.28403e-07  Sterimol/B1: 2.18307  Sterimol/B2: 2.18693  Sterimol/B3: 2.26026
  Sterimol/B4: 4.39719  Sterimol/L: 8.21188 
 
 Surface and Volume Properties
  Accessible surface: 245.071  Positive charged surface: 143.333  Negative charged surface: 101.738  Volume: 88.625
  Hydrophobic surface: 147.188  Hydrophilic surface: 97.883
 
 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.