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ENAMINE-ZINC05445464

 MMsINC code: MMs01614089
Type: Neutral
Formula: C6H7N3O2S
SMILES:   s1cc(nc1C)/C(=N\O)/C(=O)N
InChI:   InChI=1/C6H7N3O2S/c1-3-8-4(2-12-3)5(9-11)6(7)10/h2,11H,1H3,(H2,7,10)/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.207 g/mol  logS: -0.79841  SlogP: 0.11512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144457  Sterimol/B1: 2.0638  Sterimol/B2: 2.49946  Sterimol/B3: 4.16344
  Sterimol/B4: 4.60947  Sterimol/L: 11.4624 
 
 Surface and Volume Properties
  Accessible surface: 355.579  Positive charged surface: 192.561  Negative charged surface: 163.018  Volume: 153
  Hydrophobic surface: 186.178  Hydrophilic surface: 169.401
 
 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.