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CHEMDIV-ZINC04790715

 MMsINC code: MMs00955952
Type: Neutral
Formula: C28H27FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
Nc1ccccc1OC
InChI:   InChI=1/C28H27FN4O5S/c1-38-25-13-7-5-11-23(25)30-27(34)19-32-18-26(20-8-2-3-9-21(20)28(32)35)39(36,37)33-16-14-31(15-17-33)24-12-6-4-10-22(24)29/h2-13,18H,14-17,19H2,1H3,(H,30,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.611 g/mol  logS: -5.98196  SlogP: 3.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995442  Sterimol/B1: 2.77384  Sterimol/B2: 3.22839  Sterimol/B3: 6.66359
  Sterimol/B4: 10.7456  Sterimol/L: 19.8445 
 
 Surface and Volume Properties
  Accessible surface: 821.177  Positive charged surface: 504.473  Negative charged surface: 316.704  Volume: 487
  Hydrophobic surface: 687.086  Hydrophilic surface: 134.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.