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NCID-ZINC01606191

 MMsINC code: MMs02258211
Type: Neutral
Formula: C14H14S2
SMILES:   S(Sc1ccccc1C)c1ccccc1C
InChI:   InChI=1/C14H14S2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -5.65488  SlogP: 5.10284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15718  Sterimol/B1: 2.85521  Sterimol/B2: 2.99159  Sterimol/B3: 4.71691
  Sterimol/B4: 5.64113  Sterimol/L: 12.6145 
 
 Surface and Volume Properties
  Accessible surface: 459.998  Positive charged surface: 233.119  Negative charged surface: 226.879  Volume: 244.875
  Hydrophobic surface: 459.998  Hydrophilic surface: 0
 
 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.