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IFLAB-ZINC04139563

 MMsINC code: MMs02021858
Type: Neutral
Formula: C19H26FN3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NS(=O)(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C19H26FN3O2S2/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-26-18)15(2)21-27(24,25)17-8-6-16(20)7-9-17/h4-9,14-15,19,21H,3,10-13H2,1-2H3/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -3.69145  SlogP: 3.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212521  Sterimol/B1: 4.49479  Sterimol/B2: 4.81413  Sterimol/B3: 5.0944
  Sterimol/B4: 5.43215  Sterimol/L: 15.7167 
 
 Surface and Volume Properties
  Accessible surface: 594.357  Positive charged surface: 368.415  Negative charged surface: 225.942  Volume: 373.625
  Hydrophobic surface: 482.361  Hydrophilic surface: 111.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02021859
IFLAB-ZINC04139563