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APOLLO-ZINC00160996

 MMsINC code: MMs00046026
Type: Neutral
Formula: C12H12S2
SMILES:   s1cccc1SCc1ccc(cc1)C
InChI:   InChI=1/C12H12S2/c1-10-4-6-11(7-5-10)9-14-12-3-2-8-13-12/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -4.61311  SlogP: 4.61522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522431  Sterimol/B1: 3.41004  Sterimol/B2: 3.61663  Sterimol/B3: 3.61902
  Sterimol/B4: 3.82851  Sterimol/L: 15.0085 
 
 Surface and Volume Properties
  Accessible surface: 444.208  Positive charged surface: 221.184  Negative charged surface: 223.024  Volume: 216.5
  Hydrophobic surface: 408.087  Hydrophilic surface: 36.121
 
 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.