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PUBCHEM-ZINC02560369

 MMsINC code: MMs02901061
Type: Neutral
Formula: C21H18S3
SMILES:   S(CC=C(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.573 g/mol  logS: -8.66509  SlogP: 7.2047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10827  Sterimol/B1: 3.30869  Sterimol/B2: 3.43714  Sterimol/B3: 4.68608
  Sterimol/B4: 8.7941  Sterimol/L: 17.3181 
 
 Surface and Volume Properties
  Accessible surface: 633.852  Positive charged surface: 318.674  Negative charged surface: 315.178  Volume: 356.75
  Hydrophobic surface: 559.679  Hydrophilic surface: 74.173
 
 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.