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CHEMBRIDGE-ZINC00469862

 MMsINC code: MMs00626384
Type: Neutral
Formula: C13H9N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C)C2=O
InChI:   InChI=1/C13H9N3O3S/c1-16-11(18)8-3-2-7(6-9(8)12(16)19)10(17)15-13-14-4-5-20-13/h2-6H,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.299 g/mol  logS: -3.37609  SlogP: 1.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00317006  Sterimol/B1: 2.37486  Sterimol/B2: 2.37524  Sterimol/B3: 3.56052
  Sterimol/B4: 4.93631  Sterimol/L: 16.4708 
 
 Surface and Volume Properties
  Accessible surface: 480.093  Positive charged surface: 275.392  Negative charged surface: 204.7  Volume: 243
  Hydrophobic surface: 324.858  Hydrophilic surface: 155.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.