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PUBCHEM-ZINC05921848

 MMsINC code: MMs03444192
Type: Neutral
Formula: C5H11NS
SMILES:   S(CC)CN1CC1
InChI:   InChI=1/C5H11NS/c1-2-7-5-6-3-4-6/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.216 g/mol  logS: -0.66186  SlogP: 1.0126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911193  Sterimol/B1: 2.61894  Sterimol/B2: 3.10052  Sterimol/B3: 3.41715
  Sterimol/B4: 3.54942  Sterimol/L: 10.2506 
 
 Surface and Volume Properties
  Accessible surface: 317.378  Positive charged surface: 206.259  Negative charged surface: 111.12  Volume: 127.875
  Hydrophobic surface: 240.278  Hydrophilic surface: 77.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.