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ENAMINE-ZINC03434037

 MMsINC code: MMs01439350
Type: Neutral
Formula: C24H23F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccc(F)cc1)c1ccccc1)c1c(F)c
ccc1F
InChI:   InChI=1/C24H22F3N3O3S/c25-18-9-11-19(12-10-18)28-24(31)22(17-5-2-1-3-6-17)29-13-15-30(16-14-29)34(32,33)23-20(26)7-4-8-21(23)27/h1-12,22H,13-16H2,(H,28,31)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.526 g/mol  logS: -5.97005  SlogP: 2.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224473  Sterimol/B1: 2.51039  Sterimol/B2: 3.28821  Sterimol/B3: 5.57091
  Sterimol/B4: 10.916  Sterimol/L: 15.0603 
 
 Surface and Volume Properties
  Accessible surface: 675.922  Positive charged surface: 369.683  Negative charged surface: 306.239  Volume: 426.5
  Hydrophobic surface: 592.187  Hydrophilic surface: 83.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01439351
ENAMINE-ZINC03434037