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PUBCHEM-ZINC04169902

 MMsINC code: MMs03095730
Type: Neutral
Formula: C19H18FNO2S
SMILES:   s1c2c(cc(OCC)cc2)c(O)c1/C(=N/Cc1ccc(F)cc1)/C
InChI:   InChI=1/C19H18FNO2S/c1-3-23-15-8-9-17-16(10-15)18(22)19(24-17)12(2)21-11-13-4-6-14(20)7-5-13/h4-10,22H,3,11H2,1-2H3/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -5.52379  SlogP: 5.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770738  Sterimol/B1: 2.95543  Sterimol/B2: 4.01052  Sterimol/B3: 4.65142
  Sterimol/B4: 6.40002  Sterimol/L: 17.8391 
 
 Surface and Volume Properties
  Accessible surface: 598.938  Positive charged surface: 340.192  Negative charged surface: 253.476  Volume: 322.5
  Hydrophobic surface: 517.615  Hydrophilic surface: 81.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03095731
PUBCHEM-ZINC04169902