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APOLLO-ZINC04242216

 MMsINC code: MMs00057006
Type: Neutral
Formula: C11H16S
SMILES:   SCc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -4.36648  SlogP: 3.6803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118759  Sterimol/B1: 2.39787  Sterimol/B2: 2.89522  Sterimol/B3: 4.34067
  Sterimol/B4: 4.84191  Sterimol/L: 12.2786 
 
 Surface and Volume Properties
  Accessible surface: 402.182  Positive charged surface: 246.914  Negative charged surface: 155.268  Volume: 197.875
  Hydrophobic surface: 289.003  Hydrophilic surface: 113.179
 
 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.