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KEYORGANICS-ZINC04106635

 MMsINC code: MMs02123489
Type: Neutral
Formula: C16H13NOS
SMILES:   S(C)c1ccccc1-c1onc(c1)-c1ccccc1
InChI:   InChI=1/C16H13NOS/c1-19-16-10-6-5-9-13(16)15-11-14(17-18-15)12-7-3-2-4-8-12/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -5.84299  SlogP: 4.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376736  Sterimol/B1: 2.42901  Sterimol/B2: 2.55785  Sterimol/B3: 3.80796
  Sterimol/B4: 7.61181  Sterimol/L: 15.2937 
 
 Surface and Volume Properties
  Accessible surface: 494.683  Positive charged surface: 248.632  Negative charged surface: 246.052  Volume: 260.5
  Hydrophobic surface: 436.208  Hydrophilic surface: 58.475
 
 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.