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ASINEX-ZINC00370350

 MMsINC code: MMs00125477
Type: Neutral
Formula: C8H11N3OS
SMILES:   S(CC(=O)N)c1nc(cc(n1)C)C
InChI:   InChI=1/C8H11N3OS/c1-5-3-6(2)11-8(10-5)13-4-7(9)12/h3H,4H2,1-2H3,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.262 g/mol  logS: -2.81622  SlogP: 0.67084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203259  Sterimol/B1: 1.969  Sterimol/B2: 2.5121  Sterimol/B3: 2.51311
  Sterimol/B4: 6.78251  Sterimol/L: 13.2038 
 
 Surface and Volume Properties
  Accessible surface: 409.633  Positive charged surface: 258.668  Negative charged surface: 150.965  Volume: 184.375
  Hydrophobic surface: 239.657  Hydrophilic surface: 169.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.