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NCID-ZINC04759138

 MMsINC code: MMs02401188
Type: Neutral
Formula: C12H24OS
SMILES:   S(CCO)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C12H24OS/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.389 g/mol  logS: -3.59845  SlogP: 3.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142822  Sterimol/B1: 2.38799  Sterimol/B2: 2.46825  Sterimol/B3: 4.50874
  Sterimol/B4: 7.70945  Sterimol/L: 12.7099 
 
 Surface and Volume Properties
  Accessible surface: 444.566  Positive charged surface: 328.509  Negative charged surface: 116.056  Volume: 237
  Hydrophobic surface: 312.825  Hydrophilic surface: 131.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.