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PUBCHEM-ZINC04823420

 MMsINC code: MMs03175444
Type: Neutral
Formula: C13H17N5O3S
SMILES:   S1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)CO
InChI:   InChI=1/C13H17N5O3S/c1-13(2)20-8-6(3-19)22-12(9(8)21-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.377 g/mol  logS: -3.3615  SlogP: 0.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199655  Sterimol/B1: 2.24083  Sterimol/B2: 3.95877  Sterimol/B3: 4.05742
  Sterimol/B4: 7.87306  Sterimol/L: 13.3459 
 
 Surface and Volume Properties
  Accessible surface: 519.832  Positive charged surface: 374.389  Negative charged surface: 145.443  Volume: 279.75
  Hydrophobic surface: 231.659  Hydrophilic surface: 288.173
 
 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.