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NCID-ZINC04916578

 MMsINC code: MMs02415884
Type: Neutral
Formula: C17H17FN4O4S
SMILES:   S(Cc1ccccc1)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H17FN4O4S/c18-17-20-14-11(15(21-17)27-7-9-4-2-1-3-5-9)19-8-22(14)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2/t10-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=105.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -4.92782  SlogP: 1.2311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050977  Sterimol/B1: 3.13644  Sterimol/B2: 3.45836  Sterimol/B3: 4.00224
  Sterimol/B4: 6.31383  Sterimol/L: 19.401 
 
 Surface and Volume Properties
  Accessible surface: 632.92  Positive charged surface: 402.654  Negative charged surface: 230.266  Volume: 331
  Hydrophobic surface: 399.056  Hydrophilic surface: 233.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02415885
NCID-ZINC04916578