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PUBCHEM-ZINC00726336

 MMsINC code: MMs02733640
Type: Neutral
Formula: C20H22FNO2S
SMILES:   S1c2cc(F)ccc2OC(c2cc(OC)ccc12)C1CCN(CC1)C
InChI:   InChI=1/C20H22FNO2S/c1-22-9-7-13(8-10-22)20-16-12-15(23-2)4-6-18(16)25-19-11-14(21)3-5-17(19)24-20/h3-6,11-13,20H,7-10H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.465 g/mol  logS: -5.27488  SlogP: 4.8563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1243  Sterimol/B1: 3.46998  Sterimol/B2: 4.08102  Sterimol/B3: 6.04191
  Sterimol/B4: 8.20739  Sterimol/L: 14.0045 
 
 Surface and Volume Properties
  Accessible surface: 583.262  Positive charged surface: 410.76  Negative charged surface: 172.502  Volume: 336.625
  Hydrophobic surface: 540.159  Hydrophilic surface: 43.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02733641
PUBCHEM-ZINC00726336