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SIAL-ZINC02163758

 MMsINC code: MMs03913936
Type: Neutral
Formula: C5H9NOS
SMILES:   S(CCC#N)CCO
InChI:   InChI=1/C5H9NOS/c6-2-1-4-8-5-3-7/h7H,1,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -0.63917  SlogP: 0.625584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482475  Sterimol/B1: 2.3725  Sterimol/B2: 2.37543  Sterimol/B3: 2.37547
  Sterimol/B4: 3.46982  Sterimol/L: 12.7482 
 
 Surface and Volume Properties
  Accessible surface: 331.325  Positive charged surface: 229.634  Negative charged surface: 101.691  Volume: 129.75
  Hydrophobic surface: 165.702  Hydrophilic surface: 165.623
 
 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.