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PUBCHEM-ZINC05283972

 MMsINC code: MMs03232118
Type: Neutral
Formula: C12H18S
SMILES:   SC(CC(C)(C)C)c1ccccc1
InChI:   InChI=1/C12H18S/c1-12(2,3)9-11(13)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.42154  SlogP: 4.1892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142938  Sterimol/B1: 2.14514  Sterimol/B2: 3.93091  Sterimol/B3: 4.10853
  Sterimol/B4: 5.12732  Sterimol/L: 12.3609 
 
 Surface and Volume Properties
  Accessible surface: 408.298  Positive charged surface: 241.885  Negative charged surface: 166.413  Volume: 213.625
  Hydrophobic surface: 324.114  Hydrophilic surface: 84.184
 
 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.