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PUBCHEM-ZINC04879878

 MMsINC code: MMs03181450
Type: Ionized
Formula: C11H13N4O4S-
SMILES:   S(C)c1ncnc2ncn(c12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H13N4O4S/c1-20-10-6-9(12-3-13-10)14-4-15(6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-17H,2H2,1H3/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.315 g/mol  logS: -2.33472  SlogP: -0.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105264  Sterimol/B1: 2.51275  Sterimol/B2: 3.42502  Sterimol/B3: 3.73078
  Sterimol/B4: 7.39473  Sterimol/L: 13.4064 
 
 Surface and Volume Properties
  Accessible surface: 465.928  Positive charged surface: 291.7  Negative charged surface: 174.228  Volume: 246
  Hydrophobic surface: 233.622  Hydrophilic surface: 232.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03181449
PUBCHEM-ZINC04879878