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NCID-ZINC01577226

 MMsINC code: MMs02235517
Type: Neutral
Formula: C6H14OS
SMILES:   S(C(C)(C)C)CCO
InChI:   InChI=1/C6H14OS/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.36151  SlogP: 1.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177706  Sterimol/B1: 2.15829  Sterimol/B2: 2.37497  Sterimol/B3: 4.03934
  Sterimol/B4: 4.87426  Sterimol/L: 11.0337 
 
 Surface and Volume Properties
  Accessible surface: 334.102  Positive charged surface: 233.607  Negative charged surface: 100.495  Volume: 145.5
  Hydrophobic surface: 200.422  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.