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ALFAAESAR-ZINC00967206

 MMsINC code: MMs00021128
Type: Neutral
Formula: C3H3NS2
SMILES:   s1ccnc1S
InChI:   InChI=1/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.196 g/mol  logS: -1.87423  SlogP: 1.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.46037e-07  Sterimol/B1: 2.18413  Sterimol/B2: 2.18729  Sterimol/B3: 2.38799
  Sterimol/B4: 4.58482  Sterimol/L: 8.93546 
 
 Surface and Volume Properties
  Accessible surface: 260.057  Positive charged surface: 109.428  Negative charged surface: 150.629  Volume: 96.625
  Hydrophobic surface: 173.19  Hydrophilic surface: 86.867
 
 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.