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ACROSORGANICS-ZINC00163689

 MMsINC code: MMs00006081
Type: Neutral
Formula: C7H16NOS+
SMILES:   S(C(=O)C)CC[N+](C)(C)C
InChI:   InChI=1/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: -0.7446  SlogP: 0.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116022  Sterimol/B1: 3.01694  Sterimol/B2: 3.30049  Sterimol/B3: 3.57432
  Sterimol/B4: 3.57493  Sterimol/L: 12.269 
 
 Surface and Volume Properties
  Accessible surface: 372.191  Positive charged surface: 287.853  Negative charged surface: 84.338  Volume: 169.625
  Hydrophobic surface: 248.098  Hydrophilic surface: 124.093
 
 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.