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NCID-ZINC01562353

 MMsINC code: MMs02224333
Type: Neutral
Formula: C11H8N4OS
SMILES:   S=C1NC(=O)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C11H8N4OS/c16-11-13-9-8(10(17)14-11)6-12-15(9)7-4-2-1-3-5-7/h1-6H,(H2,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.278 g/mol  logS: -3.65635  SlogP: 1.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276713  Sterimol/B1: 2.55703  Sterimol/B2: 2.68019  Sterimol/B3: 4.19271
  Sterimol/B4: 5.06942  Sterimol/L: 13.7264 
 
 Surface and Volume Properties
  Accessible surface: 424.925  Positive charged surface: 195.651  Negative charged surface: 229.275  Volume: 209.875
  Hydrophobic surface: 242.38  Hydrophilic surface: 182.545
 
 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.