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NCID-ZINC05217151

 MMsINC code: MMs02449650
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+/m1/s1

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Potential Energy
Epot(MMFF94)=10.917 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: 0.258296  Sterimol/B1: 3.17137  Sterimol/B2: 3.49867  Sterimol/B3: 3.65974
  Sterimol/B4: 4.10139  Sterimol/L: 9.28052 
 
 Surface and Volume Properties
  Accessible surface: 319.822  Positive charged surface: 234.88  Negative charged surface: 84.942  Volume: 142.125
  Hydrophobic surface: 185.626  Hydrophilic surface: 134.196
 
 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: no related molecules available.