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NCID-ZINC01611898

 MMsINC code: MMs02262421
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1cc(nc1C(O)C)C(=O)N
InChI:   InChI=1/C6H8N2O2S/c1-3(9)6-8-4(2-11-6)5(7)10/h2-3,9H,1H3,(H2,7,10)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -0.5896  SlogP: 0.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877185  Sterimol/B1: 2.22292  Sterimol/B2: 2.95496  Sterimol/B3: 4.08244
  Sterimol/B4: 4.55735  Sterimol/L: 10.7954 
 
 Surface and Volume Properties
  Accessible surface: 350.594  Positive charged surface: 202.288  Negative charged surface: 148.306  Volume: 145.75
  Hydrophobic surface: 164.366  Hydrophilic surface: 186.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.