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ASINEX-ZINC00873895

 MMsINC code: MMs00203001
Type: Neutral
Formula: C6H7ClN2OS
SMILES:   ClCC(=O)Nc1scc(n1)C
InChI:   InChI=1/C6H7ClN2OS/c1-4-3-11-6(8-4)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)=28.6554 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: 0.0197429  Sterimol/B1: 2.37579  Sterimol/B2: 2.44424  Sterimol/B3: 2.51214
  Sterimol/B4: 4.51544  Sterimol/L: 12.7953 
 
 Surface and Volume Properties
  Accessible surface: 367.111  Positive charged surface: 181.854  Negative charged surface: 185.257  Volume: 156.625
  Hydrophobic surface: 219.235  Hydrophilic surface: 147.876
 
 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.