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PUBCHEM-ZINC06198601

 MMsINC code: MMs03606553
Type: Ionized
Formula: C23H27FN3O5S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)
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/h5-12,20,29H,13-14H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.549 g/mol  logS: -3.94464  SlogP: 0.8943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153169  Sterimol/B1: 2.77633  Sterimol/B2: 4.0197  Sterimol/B3: 8.02843
  Sterimol/B4: 8.05521  Sterimol/L: 17.6606 
 
 Surface and Volume Properties
  Accessible surface: 729.05  Positive charged surface: 491.651  Negative charged surface: 237.399  Volume: 436.875
  Hydrophobic surface: 502.936  Hydrophilic surface: 226.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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