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ACROSORGANICS-ZINC02526444

 MMsINC code: MMs00013926
Type: Neutral
Formula: C14H12S3
SMILES:   s1c(ccc1-c1sccc1C)-c1sccc1C
InChI:   InChI=1/C14H12S3/c1-9-5-7-15-13(9)11-3-4-12(17-11)14-10(2)6-8-16-14/h3-8H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.448 g/mol  logS: -5.39503  SlogP: 5.82194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308886  Sterimol/B1: 2.17848  Sterimol/B2: 2.4995  Sterimol/B3: 3.22505
  Sterimol/B4: 5.91228  Sterimol/L: 15.4274 
 
 Surface and Volume Properties
  Accessible surface: 481.262  Positive charged surface: 211.757  Negative charged surface: 269.504  Volume: 255
  Hydrophobic surface: 481.262  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.