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PUBCHEM-ZINC05594696

 MMsINC code: MMs03317862
Type: Neutral
Formula: C11H13F2N5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C(F)F
InChI:   InChI=1/C11H13F2N5O3S/c12-11(13)22-1-4-6(19)7(20)10(21-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10-11,19-20H,1H2,(H2,14,15,16)/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.319 g/mol  logS: -2.24097  SlogP: 0.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852478  Sterimol/B1: 2.17144  Sterimol/B2: 3.2342  Sterimol/B3: 4.87245
  Sterimol/B4: 5.31558  Sterimol/L: 15.6912 
 
 Surface and Volume Properties
  Accessible surface: 515.995  Positive charged surface: 346.51  Negative charged surface: 169.484  Volume: 263.25
  Hydrophobic surface: 174.509  Hydrophilic surface: 341.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03317863
PUBCHEM-ZINC05594696