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NCID-ZINC01675843

 MMsINC code: MMs02311123
Type: Neutral
Formula: C14H12OS2
SMILES:   S1c2c(S(=O)c3cc(ccc13)C)cc(cc2)C
InChI:   InChI=1/C14H12OS2/c1-9-3-5-11-13(7-9)17(15)14-8-10(2)4-6-12(14)16-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -5.0508  SlogP: 3.93474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424727  Sterimol/B1: 2.43308  Sterimol/B2: 2.54594  Sterimol/B3: 4.72842
  Sterimol/B4: 5.4336  Sterimol/L: 14.6107 
 
 Surface and Volume Properties
  Accessible surface: 458.197  Positive charged surface: 242.216  Negative charged surface: 215.981  Volume: 237.375
  Hydrophobic surface: 378.737  Hydrophilic surface: 79.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.