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PUBCHEM-ZINC05138185

 MMsINC code: MMs03210177
Type: Neutral
Formula: C10H18S
SMILES:   SC(CCC=C(C)C)(C=C)C
InChI:   InChI=1/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.27006  SlogP: 3.6073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103173  Sterimol/B1: 2.44965  Sterimol/B2: 3.50122  Sterimol/B3: 3.88785
  Sterimol/B4: 4.70783  Sterimol/L: 12.5531 
 
 Surface and Volume Properties
  Accessible surface: 402.391  Positive charged surface: 250.489  Negative charged surface: 151.902  Volume: 195.875
  Hydrophobic surface: 297.665  Hydrophilic surface: 104.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.