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PUBCHEM-ZINC01412482

 MMsINC code: MMs02802552
Type: Ionized
Formula: C24H23FNO2S+
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1C[NH+]1CCOCC1)c1ccc(F)cc1
InChI:   InChI=1/C24H22FNO2S/c25-18-9-7-17(8-10-18)23-19-4-1-2-5-21(19)28-24(22-6-3-15-29-22)20(23)16-26-11-13-27-14-12-26/h1-10,15,23H,11-14,16H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -6.19729  SlogP: 3.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39802  Sterimol/B1: 2.17931  Sterimol/B2: 5.5754  Sterimol/B3: 6.9968
  Sterimol/B4: 7.39003  Sterimol/L: 12.814 
 
 Surface and Volume Properties
  Accessible surface: 641.924  Positive charged surface: 387.036  Negative charged surface: 254.888  Volume: 389.375
  Hydrophobic surface: 616.837  Hydrophilic surface: 25.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02802551
PUBCHEM-ZINC01412482