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IBS-ZINC02290217

 MMsINC code: MMs01824810
Type: Neutral
Formula: C4H5N3O2S
SMILES:   S=C1NC(=O)C(N)=C(O)N1
InChI:   InChI=1/C4H5N3O2S/c5-1-2(8)6-4(10)7-3(1)9/h5H2,(H3,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.21849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.169 g/mol  logS: -1.36821  SlogP: -1.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.72915e-06  Sterimol/B1: 2.32736  Sterimol/B2: 2.33864  Sterimol/B3: 3.99655
  Sterimol/B4: 4.48588  Sterimol/L: 10.0978 
 
 Surface and Volume Properties
  Accessible surface: 295.701  Positive charged surface: 161.353  Negative charged surface: 134.348  Volume: 123.5
  Hydrophobic surface: 23.8321  Hydrophilic surface: 271.8689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.