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COMGENEX-ZINC05095924

 MMsINC code: MMs01174092
Type: Neutral
Formula: C19H17FN4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1cc(F)ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H17FN4O2S/c1-11-6-8-13(9-7-11)18-23-24-19(27-18)22-16(25)12(2)21-17(26)14-4-3-5-15(20)10-14/h3-10,12H,1-2H3,(H,21,26)(H,22,24,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -7.24742  SlogP: 3.40962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121738  Sterimol/B1: 2.78421  Sterimol/B2: 3.65546  Sterimol/B3: 4.21388
  Sterimol/B4: 5.58371  Sterimol/L: 21.7838 
 
 Surface and Volume Properties
  Accessible surface: 654.49  Positive charged surface: 324.982  Negative charged surface: 329.509  Volume: 345.875
  Hydrophobic surface: 505.991  Hydrophilic surface: 148.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.