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PUBCHEM-ZINC05887754

 MMsINC code: MMs03429930
Type: Neutral
Formula: C6H11N3O3S
SMILES:   S(=O)(=O)(n1cc(nc1)CO)N(C)C
InChI:   InChI=1/C6H11N3O3S/c1-8(2)13(11,12)9-3-6(4-10)7-5-9/h3,5,10H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.238 g/mol  logS: 0.19699  SlogP: -0.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113251  Sterimol/B1: 2.23433  Sterimol/B2: 3.59701  Sterimol/B3: 4.31871
  Sterimol/B4: 4.72126  Sterimol/L: 11.1623 
 
 Surface and Volume Properties
  Accessible surface: 377.408  Positive charged surface: 280.414  Negative charged surface: 96.9939  Volume: 174
  Hydrophobic surface: 230.968  Hydrophilic surface: 146.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.