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ALFAAESAR-ZINC01583709

 MMsINC code: MMs00021384
Type: Neutral
Formula: C14H14S2
SMILES:   S(CCSc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -5.22202  SlogP: 4.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549344  Sterimol/B1: 2.37341  Sterimol/B2: 2.3769  Sterimol/B3: 3.46007
  Sterimol/B4: 4.4697  Sterimol/L: 16.9008 
 
 Surface and Volume Properties
  Accessible surface: 489.694  Positive charged surface: 244.167  Negative charged surface: 245.526  Volume: 245.625
  Hydrophobic surface: 423.659  Hydrophilic surface: 66.035
 
 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.