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PUBCHEM-ZINC02004972

 MMsINC code: MMs02845531
Type: Neutral
Formula: C6H9NS
SMILES:   s1cnc(C)c1CC
InChI:   InChI=1/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.211 g/mol  logS: -1.08306  SlogP: 2.01389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159311  Sterimol/B1: 2.17999  Sterimol/B2: 3.45277  Sterimol/B3: 3.81002
  Sterimol/B4: 4.33069  Sterimol/L: 9.57329 
 
 Surface and Volume Properties
  Accessible surface: 305.668  Positive charged surface: 200.991  Negative charged surface: 104.677  Volume: 127.5
  Hydrophobic surface: 236.643  Hydrophilic surface: 69.025
 
 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.