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PUBCHEM-ZINC05195498

 MMsINC code: MMs03222902
Type: Neutral
Formula: C10H18S
SMILES:   SC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.58989  SlogP: 3.6089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790093  Sterimol/B1: 2.08103  Sterimol/B2: 2.49497  Sterimol/B3: 4.33908
  Sterimol/B4: 5.4431  Sterimol/L: 13.7325 
 
 Surface and Volume Properties
  Accessible surface: 423.894  Positive charged surface: 275.779  Negative charged surface: 148.115  Volume: 197
  Hydrophobic surface: 340.22  Hydrophilic surface: 83.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.