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ASINEX-ZINC04898903

 MMsINC code: MMs00398879
Type: Neutral
Formula: C16H11N5O3S
SMILES:   S(CC(=O)NC1=CNC(=O)NC1=O)c1nc2c(cc1C#N)cccc2
InChI:   InChI=1/C16H11N5O3S/c17-6-10-5-9-3-1-2-4-11(9)20-15(10)25-8-13(22)19-12-7-18-16(24)21-14(12)23/h1-5,7H,8H2,(H,19,22)(H2,18,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.362 g/mol  logS: -4.71764  SlogP: 0.995584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02406  Sterimol/B1: 3.40567  Sterimol/B2: 3.4099  Sterimol/B3: 3.42351
  Sterimol/B4: 8.06986  Sterimol/L: 18.4994 
 
 Surface and Volume Properties
  Accessible surface: 579.328  Positive charged surface: 301.642  Negative charged surface: 272.279  Volume: 297.625
  Hydrophobic surface: 270.52  Hydrophilic surface: 308.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.