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AURORAFEINCHEMIE-ZINC02173148

 MMsINC code: MMs00452010
Type: Neutral
Formula: C10H14S
SMILES:   S(C(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H14S/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.38791  SlogP: 3.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129654  Sterimol/B1: 2.40476  Sterimol/B2: 3.10993  Sterimol/B3: 4.78287
  Sterimol/B4: 4.82032  Sterimol/L: 11.2485 
 
 Surface and Volume Properties
  Accessible surface: 367.307  Positive charged surface: 210.073  Negative charged surface: 157.234  Volume: 178
  Hydrophobic surface: 287.292  Hydrophilic surface: 80.015
 
 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.