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ENAMINE-ZINC03197867

 MMsINC code: MMs01303361
Type: Neutral
Formula: C27H23FN6O3S
SMILES:   S(=O)(=O)(N\C(=C(/C#N)\c1nnc(n1-c1ccccc1)N1CCOCC1)\c1ccccc1)
c1ccc(F)cc1
InChI:   InChI=1/C27H23FN6O3S/c28-21-11-13-23(14-12-21)38(35,36)32-25(20-7-3-1-4-8-20)24(19-29)26-30-31-27(33-15-17-37-18-16-33)34(26)22-9-5-2-6-10-22/h1-14,32H,15-18H2/b25-24-

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Potential Energy
Epot(MMFF94)=226.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.584 g/mol  logS: -6.98079  SlogP: 3.61338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106707  Sterimol/B1: 3.84895  Sterimol/B2: 3.99536  Sterimol/B3: 5.1831
  Sterimol/B4: 7.66011  Sterimol/L: 16.5553 
 
 Surface and Volume Properties
  Accessible surface: 731.623  Positive charged surface: 436.423  Negative charged surface: 295.2  Volume: 461
  Hydrophobic surface: 588.214  Hydrophilic surface: 143.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.