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PUBCHEM-ZINC03206947

 MMsINC code: MMs03007792
Type: Neutral
Formula: C6H10NS+
SMILES:   s1c[n+](C)c(C)c1C
InChI:   InChI=1/C6H10NS/c1-5-6(2)8-4-7(5)3/h4H,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.75091  SlogP: 1.54864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686704  Sterimol/B1: 1.969  Sterimol/B2: 2.51217  Sterimol/B3: 2.5201
  Sterimol/B4: 6.16772  Sterimol/L: 9.24948 
 
 Surface and Volume Properties
  Accessible surface: 307.427  Positive charged surface: 212.439  Negative charged surface: 94.9882  Volume: 134.125
  Hydrophobic surface: 263.422  Hydrophilic surface: 44.005
 
 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.