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NCID-ZINC01644274

 MMsINC code: MMs02285473
Type: Neutral
Formula: C5H12ClPS
SMILES:   ClCP(=S)(CC)CC
InChI:   InChI=1/C5H12ClPS/c1-3-7(8,4-2)5-6/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.644 g/mol  logS: -1.48074  SlogP: 2.702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211785  Sterimol/B1: 2.82196  Sterimol/B2: 4.04008  Sterimol/B3: 4.07072
  Sterimol/B4: 4.72468  Sterimol/L: 10.1687 
 
 Surface and Volume Properties
  Accessible surface: 338.693  Positive charged surface: 177.338  Negative charged surface: 161.355  Volume: 159.25
  Hydrophobic surface: 189.6  Hydrophilic surface: 149.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.