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NCID-ZINC01733024

 MMsINC code: MMs02355593
Type: Neutral
Formula: C14H20S2
SMILES:   S1CC(CSC1c1ccccc1)C(C)(C)C
InChI:   InChI=1/C14H20S2/c1-14(2,3)12-9-15-13(16-10-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -5.32097  SlogP: 4.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890619  Sterimol/B1: 2.39418  Sterimol/B2: 3.65201  Sterimol/B3: 3.67566
  Sterimol/B4: 5.31375  Sterimol/L: 14.4408 
 
 Surface and Volume Properties
  Accessible surface: 470.513  Positive charged surface: 270.016  Negative charged surface: 200.497  Volume: 257
  Hydrophobic surface: 354.892  Hydrophilic surface: 115.621
 
 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.