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NCID-ZINC04916578

 MMsINC code: MMs02415885
Type: Ionized
Formula: C17H16FN4O4S-
SMILES:   S(Cc1ccccc1)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H16FN4O4S/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/h1-5,8,10,12-13,16,23-24H,6-7H2/q-1/t10-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -4.99934  SlogP: 1.6693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489522  Sterimol/B1: 2.52157  Sterimol/B2: 3.81885  Sterimol/B3: 3.87752
  Sterimol/B4: 6.9905  Sterimol/L: 18.6955 
 
 Surface and Volume Properties
  Accessible surface: 612.357  Positive charged surface: 349.046  Negative charged surface: 263.311  Volume: 328.75
  Hydrophobic surface: 398.747  Hydrophilic surface: 213.61
 
 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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MMs02415884
NCID-ZINC04916578