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ENAMINE-ZINC05267101

 MMsINC code: MMs01605695
Type: Ionized
Formula: C21H17FN3O3S-
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1ncc(n1-c1ccc(F)cc1)C(=O)[O-]
InChI:   InChI=1/C21H18FN3O3S/c1-13-10-14-4-2-3-5-17(14)24(13)19(26)12-29-21-23-11-18(20(27)28)25(21)16-8-6-15(22)7-9-16/h2-9,11,13H,10,12H2,1H3,(H,27,28)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.449 g/mol  logS: -6.40938  SlogP: 2.44477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377179  Sterimol/B1: 2.20329  Sterimol/B2: 2.30959  Sterimol/B3: 4.54636
  Sterimol/B4: 8.45574  Sterimol/L: 16.8173 
 
 Surface and Volume Properties
  Accessible surface: 653.007  Positive charged surface: 347.231  Negative charged surface: 305.776  Volume: 366
  Hydrophobic surface: 481.96  Hydrophilic surface: 171.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01605694
ENAMINE-ZINC05267101