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NCID-ZINC01626955

 MMsINC code: MMs02273281
Type: Neutral
Formula: C16H12S2
SMILES:   S(Sc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H12S2/c1-2-8-15(9-3-1)17-18-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -7.21182  SlogP: 5.6392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109606  Sterimol/B1: 2.44498  Sterimol/B2: 3.92825  Sterimol/B3: 4.46005
  Sterimol/B4: 6.01374  Sterimol/L: 14.4606 
 
 Surface and Volume Properties
  Accessible surface: 482.053  Positive charged surface: 211.835  Negative charged surface: 259.869  Volume: 259.125
  Hydrophobic surface: 482.053  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.