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IBS-ZINC02361933

 MMsINC code: MMs01843458
Type: Neutral
Formula: C5H5N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)N
InChI:   InChI=1/C5H5N3O2S/c6-3(9)4(10)8-5-7-1-2-11-5/h1-2H,(H2,6,9)(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.18 g/mol  logS: -1.3369  SlogP: -0.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.97782e-08  Sterimol/B1: 2.18412  Sterimol/B2: 2.18588  Sterimol/B3: 2.46483
  Sterimol/B4: 4.67109  Sterimol/L: 11.9553 
 
 Surface and Volume Properties
  Accessible surface: 332.934  Positive charged surface: 185.247  Negative charged surface: 147.687  Volume: 136.375
  Hydrophobic surface: 147.007  Hydrophilic surface: 185.927
 
 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.