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NCID-ZINC05106482

 MMsINC code: MMs02442475
Type: Neutral
Formula: C9H21OS+
SMILES:   [S+](OC(C)C)(C(C)C)C(C)C
InChI:   InChI=1/C9H21OS/c1-7(2)10-11(8(3)4)9(5)6/h7-9H,1-6H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.332 g/mol  logS: -2.66986  SlogP: 2.7615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216033  Sterimol/B1: 2.21673  Sterimol/B2: 2.74672  Sterimol/B3: 3.93447
  Sterimol/B4: 6.77273  Sterimol/L: 11.0314 
 
 Surface and Volume Properties
  Accessible surface: 397.304  Positive charged surface: 283.724  Negative charged surface: 113.58  Volume: 200.75
  Hydrophobic surface: 277.888  Hydrophilic surface: 119.416
 
 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.