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NCID-ZINC05011578

 MMsINC code: MMs02427767
Type: Neutral
Formula: C11H14N4O7S
SMILES:   S(O)(=O)(=O)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O7S/c12-9-6-5(23(19,20)21)1-15(10(6)14-3-13-9)11-8(18)7(17)4(2-16)22-11/h1,3-4,7-8,11,16-18H,2H2,(H2,12,13,14)(H,19,20,21)/t4-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.32 g/mol  logS: -1.35551  SlogP: -2.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10088  Sterimol/B1: 3.44938  Sterimol/B2: 4.28523  Sterimol/B3: 4.83199
  Sterimol/B4: 6.41275  Sterimol/L: 13.7749 
 
 Surface and Volume Properties
  Accessible surface: 513.254  Positive charged surface: 342.354  Negative charged surface: 166.339  Volume: 264
  Hydrophobic surface: 149.2  Hydrophilic surface: 364.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02427768
NCID-ZINC05011578