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CHEMDIV-ZINC04790903

 MMsINC code: MMs00956009
Type: Ionized
Formula: C27H33FN5O5S+
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
NCC[NH+]1CCOCC1
InChI:   InChI=1/C27H32FN5O5S/c28-23-7-3-4-8-24(23)31-11-13-33(14-12-31)39(36,37)25-19-32(27(35)22-6-2-1-5-21(22)25)20-26(34)29-9-10-30-15-17-38-18-16-30/h1-8,19H,9-18,20H2,(H,29,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.655 g/mol  logS: -4.2727  SlogP: -0.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165705  Sterimol/B1: 2.56967  Sterimol/B2: 3.21663  Sterimol/B3: 7.61358
  Sterimol/B4: 11.6341  Sterimol/L: 16.8847 
 
 Surface and Volume Properties
  Accessible surface: 839.152  Positive charged surface: 571.288  Negative charged surface: 267.864  Volume: 506.375
  Hydrophobic surface: 666.936  Hydrophilic surface: 172.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00956008
CHEMDIV-ZINC04790903