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ENAMINE-ZINC03337996

 MMsINC code: MMs01381112
Type: Neutral
Formula: C19H27F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)NC1CCCC1)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H26F3N3O3S/c1-14(18(26)23-15-6-2-3-7-15)24-10-12-25(13-11-24)29(27,28)17-9-5-4-8-16(17)19(20,21)22/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,26)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.503 g/mol  logS: -3.83303  SlogP: 1.3534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871259  Sterimol/B1: 2.92302  Sterimol/B2: 3.11855  Sterimol/B3: 5.24111
  Sterimol/B4: 5.89625  Sterimol/L: 18.6216 
 
 Surface and Volume Properties
  Accessible surface: 662.729  Positive charged surface: 405.013  Negative charged surface: 257.715  Volume: 383
  Hydrophobic surface: 479.175  Hydrophilic surface: 183.554
 
 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


MMs01381113
ENAMINE-ZINC03337996