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NCID-ZINC04976464

 MMsINC code: MMs02423317
Type: Neutral
Formula: C20H18S3
SMILES:   S(C(Sc1ccccc1)(Sc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C20H18S3/c1-20(21-17-11-5-2-6-12-17,22-18-13-7-3-8-14-18)23-19-15-9-4-10-16-19/h2-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.562 g/mol  logS: -8.47689  SlogP: 7.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200267  Sterimol/B1: 2.53278  Sterimol/B2: 3.74924  Sterimol/B3: 6.23445
  Sterimol/B4: 7.90992  Sterimol/L: 13.6962 
 
 Surface and Volume Properties
  Accessible surface: 570.795  Positive charged surface: 297.334  Negative charged surface: 273.461  Volume: 336
  Hydrophobic surface: 508.688  Hydrophilic surface: 62.107
 
 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.