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PUBCHEM-ZINC05037776

 MMsINC code: MMs03191347
Type: Neutral
Formula: C6H8N4O3S
SMILES:   S(C)c1nc(N)c([N+](=O)[O-])c(OC)n1
InChI:   InChI=1/C6H8N4O3S/c1-13-5-3(10(11)12)4(7)8-6(9-5)14-2/h1-2H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.221 g/mol  logS: -3.09489  SlogP: 0.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404224  Sterimol/B1: 2.2719  Sterimol/B2: 2.86384  Sterimol/B3: 2.86524
  Sterimol/B4: 6.76881  Sterimol/L: 11.4804 
 
 Surface and Volume Properties
  Accessible surface: 396.158  Positive charged surface: 226.851  Negative charged surface: 169.307  Volume: 174
  Hydrophobic surface: 173.425  Hydrophilic surface: 222.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.