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ALFAAESAR-ZINC01760796

 MMsINC code: MMs00022156
Type: Neutral
Formula: C3H3ClN2S
SMILES:   Clc1sc(nc1)N
InChI:   InChI=1/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.572009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.59 g/mol  logS: -1.62268  SlogP: 1.3787  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11721e-07  Sterimol/B1: 2.18303  Sterimol/B2: 2.18697  Sterimol/B3: 2.29684
  Sterimol/B4: 4.45437  Sterimol/L: 9.43275 
 
 Surface and Volume Properties
  Accessible surface: 271.614  Positive charged surface: 125.214  Negative charged surface: 146.4  Volume: 103.875
  Hydrophobic surface: 173.656  Hydrophilic surface: 97.958
 
 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.