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IBS-ZINC02424386

 MMsINC code: MMs01859579
Type: Neutral
Formula: C6H7ClN2OS
SMILES:   ClCCC(=O)Nc1sccn1
InChI:   InChI=1/C6H7ClN2OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1-2H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.98252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.654 g/mol  logS: -1.70554  SlogP: 1.7105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214285  Sterimol/B1: 2.3743  Sterimol/B2: 2.37594  Sterimol/B3: 2.48204
  Sterimol/B4: 4.6837  Sterimol/L: 13.4456 
 
 Surface and Volume Properties
  Accessible surface: 367.57  Positive charged surface: 190.106  Negative charged surface: 177.464  Volume: 158.375
  Hydrophobic surface: 228.137  Hydrophilic surface: 139.433
 
 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.