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ACROSORGANICS-ZINC00157256

 MMsINC code: MMs00005619
Type: Neutral
Formula: C5H6ClNS
SMILES:   ClCc1nc(sc1)C
InChI:   InChI=1/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.629 g/mol  logS: -1.13856  SlogP: 2.45672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708175  Sterimol/B1: 2.50636  Sterimol/B2: 2.75098  Sterimol/B3: 3.51913
  Sterimol/B4: 4.36442  Sterimol/L: 9.69367 
 
 Surface and Volume Properties
  Accessible surface: 310.941  Positive charged surface: 139.274  Negative charged surface: 171.667  Volume: 127
  Hydrophobic surface: 218.661  Hydrophilic surface: 92.28
 
 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.