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PUBCHEM-ZINC05378539

 MMsINC code: MMs03251390
Type: Neutral
Formula: C6H10NS+
SMILES:   s1c(c[n+](C)c1C)C
InChI:   InChI=1/C6H10NS/c1-5-4-7(3)6(2)8-5/h4H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.42981  SlogP: 1.54864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534387  Sterimol/B1: 2.5121  Sterimol/B2: 2.51423  Sterimol/B3: 3.64442
  Sterimol/B4: 4.18896  Sterimol/L: 9.44138 
 
 Surface and Volume Properties
  Accessible surface: 312.932  Positive charged surface: 218.598  Negative charged surface: 94.3336  Volume: 134.25
  Hydrophobic surface: 290.681  Hydrophilic surface: 22.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.