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ASINEX-ZINC00123164

 MMsINC code: MMs00078753
Type: Neutral
Formula: C5H5ClN2OS
SMILES:   ClCC(=O)Nc1sccn1
InChI:   InChI=1/C5H5ClN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.627 g/mol  logS: -1.82362  SlogP: 1.3204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156961  Sterimol/B1: 2.37425  Sterimol/B2: 2.37585  Sterimol/B3: 2.71373
  Sterimol/B4: 4.63513  Sterimol/L: 11.7306 
 
 Surface and Volume Properties
  Accessible surface: 337.733  Positive charged surface: 163.916  Negative charged surface: 173.817  Volume: 141.75
  Hydrophobic surface: 196.198  Hydrophilic surface: 141.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.