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CHEMDIV-ZINC02472461

 MMsINC code: MMs00879546
Type: Neutral
Formula: C17H16FNO3S
SMILES:   S1CC(NC1c1cc(OCc2ccc(F)cc2)ccc1)C(O)=O
InChI:   InChI=1/C17H16FNO3S/c18-13-6-4-11(5-7-13)9-22-14-3-1-2-12(8-14)16-19-15(10-23-16)17(20)21/h1-8,15-16,19H,9-10H2,(H,20,21)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.383 g/mol  logS: -4.25593  SlogP: 3.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760131  Sterimol/B1: 2.53914  Sterimol/B2: 3.25665  Sterimol/B3: 4.48491
  Sterimol/B4: 8.82593  Sterimol/L: 15.4843 
 
 Surface and Volume Properties
  Accessible surface: 572.457  Positive charged surface: 305.891  Negative charged surface: 266.566  Volume: 299.875
  Hydrophobic surface: 414.781  Hydrophilic surface: 157.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00879547
CHEMDIV-ZINC02472461