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NCID-ZINC01870211

 MMsINC code: MMs02376014
Type: Neutral
Formula: C14H8N2S
SMILES:   s1c2c(c3nc4c(nc13)cccc4)cccc2
InChI:   InChI=1/C14H8N2S/c1-4-8-12-9(5-1)13-14(17-12)16-11-7-3-2-6-10(11)15-13/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.298 g/mol  logS: -4.76449  SlogP: 3.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.43729e-08  Sterimol/B1: 2.1831  Sterimol/B2: 2.1869  Sterimol/B3: 2.70342
  Sterimol/B4: 5.96952  Sterimol/L: 14.249 
 
 Surface and Volume Properties
  Accessible surface: 429.89  Positive charged surface: 207.954  Negative charged surface: 216.4  Volume: 218.5
  Hydrophobic surface: 374.058  Hydrophilic surface: 55.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.