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PUBCHEM-ZINC05887457

 MMsINC code: MMs03429770
Type: Neutral
Formula: C15H26S
SMILES:   SC1(C2C(C=C(CC2)C)C(CC1)C(C)C)C
InChI:   InChI=1/C15H26S/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -4.73448  SlogP: 4.7134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205663  Sterimol/B1: 2.14364  Sterimol/B2: 3.26492  Sterimol/B3: 4.22673
  Sterimol/B4: 9.00087  Sterimol/L: 10.9537 
 
 Surface and Volume Properties
  Accessible surface: 456.607  Positive charged surface: 317.958  Negative charged surface: 138.649  Volume: 262.75
  Hydrophobic surface: 361.765  Hydrophilic surface: 94.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.