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PUBCHEM-ZINC04823807

 MMsINC code: MMs03175558
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)=78.5186 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: 0.0560667  Sterimol/B1: 2.73344  Sterimol/B2: 3.8951  Sterimol/B3: 3.95217
  Sterimol/B4: 6.22271  Sterimol/L: 14.0355 
 
 Surface and Volume Properties
  Accessible surface: 486.043  Positive charged surface: 310.877  Negative charged surface: 175.166  Volume: 245.875
  Hydrophobic surface: 149.571  Hydrophilic surface: 336.472
 
 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.