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NCID-ZINC05217152

 MMsINC code: MMs02449651
Type: Neutral
Formula: C6H12NOS+
SMILES:   [S+]1(CC(=O)C(N)CC1)C
InChI:   InChI=1/C6H12NOS/c1-9-3-2-5(7)6(8)4-9/h5H,2-4,7H2,1H3/q+1/t5-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=13.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: -0.82536  SlogP: -0.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115914  Sterimol/B1: 2.82349  Sterimol/B2: 2.97782  Sterimol/B3: 3.78931
  Sterimol/B4: 3.85014  Sterimol/L: 10.0963 
 
 Surface and Volume Properties
  Accessible surface: 322.488  Positive charged surface: 236.228  Negative charged surface: 86.2603  Volume: 141.5
  Hydrophobic surface: 185.78  Hydrophilic surface: 136.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02449652
NCID-ZINC05217152