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COMGENEX-ZINC02567128

 MMsINC code: MMs01128881
Type: Neutral
Formula: C7H9ClN2OS
SMILES:   ClCCCC(=O)Nc1sccn1
InChI:   InChI=1/C7H9ClN2OS/c8-3-1-2-6(11)10-7-9-4-5-12-7/h4-5H,1-3H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.681 g/mol  logS: -1.90731  SlogP: 2.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222626  Sterimol/B1: 2.37429  Sterimol/B2: 2.37612  Sterimol/B3: 2.49324
  Sterimol/B4: 4.69136  Sterimol/L: 14.3323 
 
 Surface and Volume Properties
  Accessible surface: 399.38  Positive charged surface: 218.546  Negative charged surface: 180.834  Volume: 175.5
  Hydrophobic surface: 259.534  Hydrophilic surface: 139.846
 
 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.