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NCID-ZINC05217152

 MMsINC code: MMs02449652
Type: Ionized
Formula: C6H13NOS+2
SMILES:   [S+]1(CC(=O)C([NH3+])CC1)C
InChI:   InChI=1/C6H12NOS/c1-9-3-2-5(7)6(8)4-9/h5H,2-4,7H2,1H3/q+1/p+1/t5-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.242 g/mol  logS: -0.80097  SlogP: -1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105476  Sterimol/B1: 2.81748  Sterimol/B2: 2.96184  Sterimol/B3: 3.73926
  Sterimol/B4: 3.89745  Sterimol/L: 10.0205 
 
 Surface and Volume Properties
  Accessible surface: 327.304  Positive charged surface: 259.213  Negative charged surface: 68.0907  Volume: 145.875
  Hydrophobic surface: 180.148  Hydrophilic surface: 147.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs02449651
NCID-ZINC05217152