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PUBCHEM-ZINC05011620

 MMsINC code: MMs03189234
Type: Neutral
Formula: C12H16N6O4S
SMILES:   S=C(N)c1c2c(ncnc2N)n(C2OC(CO)C(O)C2O)c1N
InChI:   InChI=1/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6+,7+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.364 g/mol  logS: -2.64309  SlogP: -2.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12682  Sterimol/B1: 2.53207  Sterimol/B2: 3.45841  Sterimol/B3: 5.02361
  Sterimol/B4: 7.95959  Sterimol/L: 13.8015 
 
 Surface and Volume Properties
  Accessible surface: 527.982  Positive charged surface: 370.122  Negative charged surface: 153.396  Volume: 280.875
  Hydrophobic surface: 138.622  Hydrophilic surface: 389.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.