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PUBCHEM-ZINC06198601

 MMsINC code: MMs03606551
Type: Tautomer
Formula: C23H26FN3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)
c1ccccc1F
InChI:   InChI=1/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,20,28H,13-14H2,1-4H3/b21-19+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.541 g/mol  logS: -3.96903  SlogP: 2.1548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081351  Sterimol/B1: 2.75802  Sterimol/B2: 2.96433  Sterimol/B3: 5.10244
  Sterimol/B4: 8.76896  Sterimol/L: 20.0484 
 
 Surface and Volume Properties
  Accessible surface: 730.063  Positive charged surface: 495.336  Negative charged surface: 234.728  Volume: 428.125
  Hydrophobic surface: 581.451  Hydrophilic surface: 148.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs03606549
PUBCHEM-ZINC06198601