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IBS-ZINC02447698

 MMsINC code: MMs01867452
Type: Ionized
Formula: C22H25FNOS+
SMILES:   s1cccc1C([NH2+]CCC(c1ccc(OC)cc1)c1ccc(F)cc1)C
InChI:   InChI=1/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/p+1/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.512 g/mol  logS: -5.25383  SlogP: 4.8379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900745  Sterimol/B1: 3.93876  Sterimol/B2: 4.30159  Sterimol/B3: 5.85203
  Sterimol/B4: 6.78113  Sterimol/L: 18.0926 
 
 Surface and Volume Properties
  Accessible surface: 668.555  Positive charged surface: 405.593  Negative charged surface: 262.963  Volume: 375.5
  Hydrophobic surface: 622.999  Hydrophilic surface: 45.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01867451
IBS-ZINC02447698