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PUBCHEM-ZINC05359614

 MMsINC code: MMs03248139
Type: Neutral
Formula: C10H18S
SMILES:   S1C2(CCC1(CC2)C)C(C)C
InChI:   InChI=1/C10H18S/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.74514  SlogP: 3.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191278  Sterimol/B1: 2.10623  Sterimol/B2: 3.00451  Sterimol/B3: 4.01063
  Sterimol/B4: 4.99817  Sterimol/L: 10.9739 
 
 Surface and Volume Properties
  Accessible surface: 365.538  Positive charged surface: 253.484  Negative charged surface: 112.054  Volume: 187.25
  Hydrophobic surface: 277.749  Hydrophilic surface: 87.789
 
 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.