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PUBCHEM-ZINC03870765

 MMsINC code: MMs03079873
Type: Neutral
Formula: C19H22F3N5O5S
SMILES:   S(=O)(=O)(NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c1ccc
(N)cc1)C
InChI:   InChI=1/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=135.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.475 g/mol  logS: -4.24106  SlogP: 0.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131204  Sterimol/B1: 3.93539  Sterimol/B2: 4.17681  Sterimol/B3: 6.42842
  Sterimol/B4: 6.59014  Sterimol/L: 15.5836 
 
 Surface and Volume Properties
  Accessible surface: 672.929  Positive charged surface: 348.628  Negative charged surface: 324.301  Volume: 394.625
  Hydrophobic surface: 291.366  Hydrophilic surface: 381.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.