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PUBCHEM-ZINC04823805

MMsINC code: MMs03175557

Type: Neutral
Formula: C11H11N5O4S
SMILES:   S=C1OC2C(O1)C(OC2CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H11N5O4S/c12-8-5-9(14-2-13-8)16(3-15-5)10-7-6(4(1-17)18-10)19-11(21)20-7/h2-4,6-7,10,17H,1H2,(H2,12,13,14)/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.306 g/mol  logS: -3.25487  SlogP: -0.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128844  Sterimol/B1: 2.49768  Sterimol/B2: 3.57427  Sterimol/B3: 5.99641
  Sterimol/B4: 6.14629  Sterimol/L: 13.7507 
 
 Surface and Volume Properties
  Accessible surface: 488.543  Positive charged surface: 325.838  Negative charged surface: 162.705  Volume: 246.625
  Hydrophobic surface: 165.732  Hydrophilic surface: 322.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.