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PUBCHEM-ZINC04823303

 MMsINC code: MMs03175407
Type: Neutral
Formula: C13H17N5O3S
SMILES:   S1C2C(OC(OC2)(C)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H17N5O3S/c1-13(2)20-3-6-9(21-13)8(19)12(22-6)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)=87.9564 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: 0.0685691  Sterimol/B1: 2.35253  Sterimol/B2: 4.03808  Sterimol/B3: 4.95008
  Sterimol/B4: 5.43739  Sterimol/L: 15.2143 
 
 Surface and Volume Properties
  Accessible surface: 502.857  Positive charged surface: 372.586  Negative charged surface: 130.27  Volume: 276.625
  Hydrophobic surface: 250.069  Hydrophilic surface: 252.788
 
 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


MMs03175408
PUBCHEM-ZINC04823303