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PUBCHEM-ZINC05503715

 MMsINC code: MMs03290393
Type: Neutral
Formula: C8H9N3O4S
SMILES:   S=C1NC(=O)C(C)=C(N1)CC(N=O)=C(O)O
InChI:   InChI=1/C8H9N3O4S/c1-3-4(2-5(11-15)7(13)14)9-8(16)10-6(3)12/h13-14H,2H2,1H3,(H2,9,10,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.243 g/mol  logS: -2.18304  SlogP: 0.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137773  Sterimol/B1: 1.969  Sterimol/B2: 3.19908  Sterimol/B3: 3.56124
  Sterimol/B4: 8.26083  Sterimol/L: 11.0849 
 
 Surface and Volume Properties
  Accessible surface: 407.601  Positive charged surface: 203.953  Negative charged surface: 203.647  Volume: 194
  Hydrophobic surface: 168.464  Hydrophilic surface: 239.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.