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PUBCHEM-ZINC02044983

 MMsINC code: MMs02864509
Type: Neutral
Formula: C10H14S
SMILES:   Sc1ccccc1C(CC)C
InChI:   InChI=1/C10H14S/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -4.10899  SlogP: 3.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176029  Sterimol/B1: 2.5083  Sterimol/B2: 4.08647  Sterimol/B3: 4.63214
  Sterimol/B4: 4.67405  Sterimol/L: 11.008 
 
 Surface and Volume Properties
  Accessible surface: 370.069  Positive charged surface: 219.678  Negative charged surface: 150.391  Volume: 180.5
  Hydrophobic surface: 286.14  Hydrophilic surface: 83.929
 
 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.