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ASINEX-ZINC00378470

 MMsINC code: MMs00126655
Type: Neutral
Formula: C6H7ClN2OS
SMILES:   ClCC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C6H7ClN2OS/c1-4-3-8-6(11-4)9-5(10)2-7/h3H,2H2,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.654 g/mol  logS: -2.13701  SlogP: 1.62882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187321  Sterimol/B1: 2.37558  Sterimol/B2: 2.51204  Sterimol/B3: 3.39821
  Sterimol/B4: 3.71936  Sterimol/L: 12.7305 
 
 Surface and Volume Properties
  Accessible surface: 367.934  Positive charged surface: 196.571  Negative charged surface: 171.363  Volume: 157.125
  Hydrophobic surface: 226.036  Hydrophilic surface: 141.898
 
 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.