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ACROSORGANICS-ZINC01081231

 MMsINC code: MMs00008503
Type: Neutral
Formula: C14H12S
SMILES:   s1c2c(c3c1c(ccc3)C)cccc2C
InChI:   InChI=1/C14H12S/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -5.05293  SlogP: 4.67134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138117  Sterimol/B1: 2.168  Sterimol/B2: 2.19201  Sterimol/B3: 2.51281
  Sterimol/B4: 6.43001  Sterimol/L: 12.1072 
 
 Surface and Volume Properties
  Accessible surface: 415.207  Positive charged surface: 219.521  Negative charged surface: 185.297  Volume: 211.5
  Hydrophobic surface: 415.207  Hydrophilic surface: 0
 
 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.