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PUBCHEM-ZINC05924553

 MMsINC code: MMs03445686
Type: Neutral
Formula: C9H18OS
SMILES:   S(C(CC)C)C(=O)C(CC)C
InChI:   InChI=1/C9H18OS/c1-5-7(3)9(10)11-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -2.75204  SlogP: 3.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108312  Sterimol/B1: 2.77612  Sterimol/B2: 3.34762  Sterimol/B3: 4.15271
  Sterimol/B4: 4.26994  Sterimol/L: 12.7498 
 
 Surface and Volume Properties
  Accessible surface: 400.137  Positive charged surface: 279.672  Negative charged surface: 120.466  Volume: 190.625
  Hydrophobic surface: 285.664  Hydrophilic surface: 114.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.