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ENAMINE-ZINC03218501

 MMsINC code: MMs01311868
Type: Neutral
Formula: C5H3N3O2S
SMILES:   S=C=NC=1NC(=O)NC(=O)C=1
InChI:   InChI=1/C5H3N3O2S/c9-4-1-3(6-2-11)7-5(10)8-4/h1H,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.164 g/mol  logS: -1.92188  SlogP: -0.23  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.35256e-07  Sterimol/B1: 2.33243  Sterimol/B2: 2.33357  Sterimol/B3: 3.52992
  Sterimol/B4: 4.44299  Sterimol/L: 10.9571 
 
 Surface and Volume Properties
  Accessible surface: 309.114  Positive charged surface: 130.636  Negative charged surface: 178.478  Volume: 128.875
  Hydrophobic surface: 23.1081  Hydrophilic surface: 286.0059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.