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NCID-ZINC01707886

 MMsINC code: MMs02335954
Type: Neutral
Formula: C8H18OS
SMILES:   S(C(C)(C)C)CCCCO
InChI:   InChI=1/C8H18OS/c1-8(2,3)10-7-5-4-6-9/h9H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.297 g/mol  logS: -1.76505  SlogP: 2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952431  Sterimol/B1: 2.13524  Sterimol/B2: 2.37448  Sterimol/B3: 4.08175
  Sterimol/B4: 4.87475  Sterimol/L: 13.5241 
 
 Surface and Volume Properties
  Accessible surface: 393.843  Positive charged surface: 284.701  Negative charged surface: 109.142  Volume: 179.875
  Hydrophobic surface: 260.163  Hydrophilic surface: 133.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.