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ASINEX-ZINC04718843

 MMsINC code: MMs00364715
Type: Neutral
Formula: C14H16S
SMILES:   S(C(C)(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H16S/c1-14(2,3)15-13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -5.26579  SlogP: 4.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618273  Sterimol/B1: 2.33283  Sterimol/B2: 3.24004  Sterimol/B3: 4.6995
  Sterimol/B4: 4.84192  Sterimol/L: 13.6015 
 
 Surface and Volume Properties
  Accessible surface: 433.123  Positive charged surface: 236.678  Negative charged surface: 186.239  Volume: 225
  Hydrophobic surface: 352.797  Hydrophilic surface: 80.326
 
 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.