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ASINEX-ZINC04992765

 MMsINC code: MMs00424948
Type: Neutral
Formula: C6H8ClNO2S
SMILES:   ClCC(=O)NC1CCSC1=O
InChI:   InChI=1/C6H8ClNO2S/c7-3-5(9)8-4-1-2-11-6(4)10/h4H,1-3H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.654 g/mol  logS: -2.25819  SlogP: 0.3735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09639  Sterimol/B1: 2.19506  Sterimol/B2: 2.83327  Sterimol/B3: 2.99298
  Sterimol/B4: 4.9317  Sterimol/L: 11.7766 
 
 Surface and Volume Properties
  Accessible surface: 358.16  Positive charged surface: 181.224  Negative charged surface: 176.936  Volume: 155.75
  Hydrophobic surface: 155.913  Hydrophilic surface: 202.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.