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NCID-ZINC01637066

 MMsINC code: MMs02280195
Type: Neutral
Formula: C19H14S3
SMILES:   s1c(-c2ccccc2)c(cc1-c1sccc1)Cc1sccc1
InChI:   InChI=1/C19H14S3/c1-2-6-14(7-3-1)19-15(12-16-8-4-10-20-16)13-18(22-19)17-9-5-11-21-17/h1-11,13H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.519 g/mol  logS: -7.06114  SlogP: 6.79587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122611  Sterimol/B1: 2.097  Sterimol/B2: 3.57481  Sterimol/B3: 3.87299
  Sterimol/B4: 8.80004  Sterimol/L: 15.3616 
 
 Surface and Volume Properties
  Accessible surface: 556.772  Positive charged surface: 259.305  Negative charged surface: 297.466  Volume: 316.125
  Hydrophobic surface: 547.884  Hydrophilic surface: 8.888
 
 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.