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CHEMDIV-ZINC03024695

 MMsINC code: MMs00904078
Type: Neutral
Formula: C26H28FN3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc(C(=O)Nc2ccc(cc2)CC)c(F
)cc1
InChI:   InChI=1/C26H28FN3O4S/c1-3-19-4-6-20(7-5-19)28-26(31)24-18-23(12-13-25(24)27)35(32,33)30-16-14-29(15-17-30)21-8-10-22(34-2)11-9-21/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.591 g/mol  logS: -6.47352  SlogP: 4.15987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130021  Sterimol/B1: 3.90791  Sterimol/B2: 4.15398  Sterimol/B3: 6.32911
  Sterimol/B4: 10.0298  Sterimol/L: 18.3305 
 
 Surface and Volume Properties
  Accessible surface: 783.189  Positive charged surface: 490.941  Negative charged surface: 292.248  Volume: 456.75
  Hydrophobic surface: 644.981  Hydrophilic surface: 138.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.