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PUBCHEM-ZINC04822960

 MMsINC code: MMs03175320
Type: Neutral
Formula: C14H19N5O5S2
SMILES:   S1C2C(OC(OC2)(C)C)C(OS(=O)(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H19N5O5S2/c1-14(2)22-4-7-9(23-14)10(24-26(3,20)21)13(25-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17)/t7-,9-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.468 g/mol  logS: -3.92977  SlogP: 0.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184919  Sterimol/B1: 3.04174  Sterimol/B2: 3.85242  Sterimol/B3: 6.04512
  Sterimol/B4: 7.78775  Sterimol/L: 14.5441 
 
 Surface and Volume Properties
  Accessible surface: 560.921  Positive charged surface: 370.243  Negative charged surface: 190.678  Volume: 324.125
  Hydrophobic surface: 283.844  Hydrophilic surface: 277.077
 
 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.