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PUBCHEM-ZINC01565501

 MMsINC code: MMs02814634
Type: Neutral
Formula: C11H8N2S
SMILES:   s1cc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H8N2S/c1-2-4-10-9(3-1)12-11(13-10)8-5-6-14-7-8/h1-7H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -4.14399  SlogP: 3.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.64818e-07  Sterimol/B1: 2.1846  Sterimol/B2: 2.1854  Sterimol/B3: 3.34699
  Sterimol/B4: 4.55504  Sterimol/L: 12.9994 
 
 Surface and Volume Properties
  Accessible surface: 398.644  Positive charged surface: 178.844  Negative charged surface: 219.8  Volume: 187.75
  Hydrophobic surface: 361.623  Hydrophilic surface: 37.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.