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PUBCHEM-ZINC05134138

MMsINC code: MMs03209058

Type: Neutral
Formula: C4H9NS
SMILES:   SCCN1CC1
InChI:   InChI=1/C4H9NS/c6-4-3-5-1-2-5/h6H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.189 g/mol  logS: -0.62573  SlogP: 0.2318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123108  Sterimol/B1: 2.32203  Sterimol/B2: 2.65866  Sterimol/B3: 3.05343
  Sterimol/B4: 3.71366  Sterimol/L: 9.67203 
 
 Surface and Volume Properties
  Accessible surface: 286.771  Positive charged surface: 177.825  Negative charged surface: 108.946  Volume: 109.25
  Hydrophobic surface: 223.292  Hydrophilic surface: 63.479
 
 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.