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CHEMBLOCK-ZINC01097654

 MMsINC code: MMs00516242
Type: Neutral
Formula: C16H14F3N5O2S
SMILES:   S(CC(=O)N1c2n(ncn2)C(CC1C)C(F)(F)F)c1oc2c(n1)cccc2
InChI:   InChI=1/C16H14F3N5O2S/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-27-15-22-10-4-2-3-5-11(10)26-15/h2-5,8-9,12H,6-7H2,1H3/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.381 g/mol  logS: -6.38353  SlogP: 3.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022479  Sterimol/B1: 2.12415  Sterimol/B2: 3.02021  Sterimol/B3: 3.5586
  Sterimol/B4: 7.6673  Sterimol/L: 17.7146 
 
 Surface and Volume Properties
  Accessible surface: 592.091  Positive charged surface: 322.853  Negative charged surface: 269.238  Volume: 317.875
  Hydrophobic surface: 322.477  Hydrophilic surface: 269.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.