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PUBCHEM-ZINC04822410

 MMsINC code: MMs03175176
Type: Neutral
Formula: C11H13N5O5S
SMILES:   S(OC1C2OCC2OC1n1c2ncnc(N)c2nc1)(=O)(=O)C
InChI:   InChI=1/C11H13N5O5S/c1-22(17,18)21-8-7-5(2-19-7)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,12,13,14)/t5-,7+,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.321 g/mol  logS: -2.22751  SlogP: -0.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110718  Sterimol/B1: 2.52505  Sterimol/B2: 2.55282  Sterimol/B3: 4.27996
  Sterimol/B4: 7.788  Sterimol/L: 12.8076 
 
 Surface and Volume Properties
  Accessible surface: 470.797  Positive charged surface: 263.778  Negative charged surface: 138.213  Volume: 255.375
  Hydrophobic surface: 220.428  Hydrophilic surface: 250.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.