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CHEMDIV-ZINC02724265

 MMsINC code: MMs00886929
Type: Neutral
Formula: C25H24FN3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(cc2)C)C1c1ccc
(F)cc1
InChI:   InChI=1/C25H24FN3O4S/c1-16-4-13-22-21(14-16)24(17-5-9-19(26)10-6-17)29(15-23(30)27-22)25(31)18-7-11-20(12-8-18)34(32,33)28(2)3/h4-14,24H,15H2,1-3H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.548 g/mol  logS: -5.99421  SlogP: 3.66382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19349  Sterimol/B1: 2.42582  Sterimol/B2: 4.09838  Sterimol/B3: 6.71691
  Sterimol/B4: 9.05673  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 695.418  Positive charged surface: 392.651  Negative charged surface: 302.767  Volume: 424.625
  Hydrophobic surface: 540.463  Hydrophilic surface: 154.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.