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PUBCHEM-ZINC01412482

 MMsINC code: MMs02802551
Type: Neutral
Formula: C24H22FNO2S
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1CN1CCOCC1)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/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.509 g/mol  logS: -6.22168  SlogP: 5.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.519052  Sterimol/B1: 2.19247  Sterimol/B2: 5.59264  Sterimol/B3: 6.24863
  Sterimol/B4: 8.57494  Sterimol/L: 11.7191 
 
 Surface and Volume Properties
  Accessible surface: 634.844  Positive charged surface: 377.354  Negative charged surface: 257.489  Volume: 382.625
  Hydrophobic surface: 619.038  Hydrophilic surface: 15.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02802552
PUBCHEM-ZINC01412482