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NCID-ZINC01759974

 MMsINC code: MMs02366777
Type: Neutral
Formula: C16H18S3
SMILES:   S(CCSCCSc1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18S3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h1-10H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.518 g/mol  logS: -6.2139  SlogP: 5.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00555506  Sterimol/B1: 2.37382  Sterimol/B2: 2.3769  Sterimol/B3: 3.0622
  Sterimol/B4: 5.00516  Sterimol/L: 20.7555 
 
 Surface and Volume Properties
  Accessible surface: 584.898  Positive charged surface: 313.967  Negative charged surface: 270.931  Volume: 302.125
  Hydrophobic surface: 489.046  Hydrophilic surface: 95.852
 
 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.