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MAYBRIDGE-ZINC00160112

 MMsINC code: MMs02143959
Type: Neutral
Formula: C11H8N4S2
SMILES:   S=C1NC(=S)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C11H8N4S2/c16-10-8-6-12-15(7-4-2-1-3-5-7)9(8)13-11(17)14-10/h1-6H,(H2,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -4.87299  SlogP: 1.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282105  Sterimol/B1: 2.68794  Sterimol/B2: 2.9941  Sterimol/B3: 5.14042
  Sterimol/B4: 5.2006  Sterimol/L: 13.7031 
 
 Surface and Volume Properties
  Accessible surface: 446.381  Positive charged surface: 179.81  Negative charged surface: 266.572  Volume: 223
  Hydrophobic surface: 242.503  Hydrophilic surface: 203.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.