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PUBCHEM-ZINC06468900

 MMsINC code: MMs03750487
Type: Neutral
Formula: C7H17OS+
SMILES:   [S+](C(C(OC)C)C)(C)C
InChI:   InChI=1/C7H17OS/c1-6(8-3)7(2)9(4)5/h6-7H,1-5H3/q+1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.278 g/mol  logS: -1.2491  SlogP: 1.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288407  Sterimol/B1: 2.39672  Sterimol/B2: 3.02722  Sterimol/B3: 4.58051
  Sterimol/B4: 5.20017  Sterimol/L: 10.249 
 
 Surface and Volume Properties
  Accessible surface: 351.682  Positive charged surface: 275.605  Negative charged surface: 76.0763  Volume: 167.5
  Hydrophobic surface: 265.03  Hydrophilic surface: 86.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.