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ENAMINE-ZINC03345178

 MMsINC code: MMs01385774
Type: Neutral
Formula: C21H25FN2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(O)COc1ccccc1F)c1cc2OCCOc2cc1
InChI:   InChI=1/C21H25FN2O6S/c22-18-3-1-2-4-19(18)30-15-16(25)14-23-7-9-24(10-8-23)31(26,27)17-5-6-20-21(13-17)29-12-11-28-20/h1-6,13,16,25H,7-12,14-15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.503 g/mol  logS: -3.53193  SlogP: 1.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721362  Sterimol/B1: 2.99731  Sterimol/B2: 4.08724  Sterimol/B3: 5.06702
  Sterimol/B4: 7.61299  Sterimol/L: 19.0409 
 
 Surface and Volume Properties
  Accessible surface: 713.371  Positive charged surface: 474.406  Negative charged surface: 238.965  Volume: 395.875
  Hydrophobic surface: 586.867  Hydrophilic surface: 126.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01385775
ENAMINE-ZINC03345178