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ACROSORGANICS-ZINC01627126

 MMsINC code: MMs00009961
Type: Neutral
Formula: C8H18NOS+
SMILES:   S(C(=O)CC)CC[N+](C)(C)C
InChI:   InChI=1/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.304 g/mol  logS: -0.94637  SlogP: 1.3624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0835905  Sterimol/B1: 2.53557  Sterimol/B2: 3.57362  Sterimol/B3: 3.57463
  Sterimol/B4: 3.97779  Sterimol/L: 13.6238 
 
 Surface and Volume Properties
  Accessible surface: 405.974  Positive charged surface: 323.982  Negative charged surface: 81.9919  Volume: 187.375
  Hydrophobic surface: 264.954  Hydrophilic surface: 141.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.