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MAYBRIDGE-ZINC00069120

 MMsINC code: MMs02127130
Type: Neutral
Formula: C14H12N4OS2
SMILES:   s1cccc1C(=O)Nc1[nH]nc(SC)c1-c1ncccc1
InChI:   InChI=1/C14H12N4OS2/c1-20-14-11(9-5-2-3-7-15-9)12(17-18-14)16-13(19)10-6-4-8-21-10/h2-8H,1H3,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.409 g/mol  logS: -4.37854  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283829  Sterimol/B1: 2.02792  Sterimol/B2: 2.96249  Sterimol/B3: 3.09589
  Sterimol/B4: 9.04925  Sterimol/L: 15.731 
 
 Surface and Volume Properties
  Accessible surface: 537.387  Positive charged surface: 269.253  Negative charged surface: 268.134  Volume: 279.625
  Hydrophobic surface: 415.933  Hydrophilic surface: 121.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.