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ENAMINE-ZINC02660216

 MMsINC code: MMs01281662
Type: Ionized
Formula: C19H24N3O5S2-
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])c
c1
InChI:   InChI=1/C19H25N3O5S2/c1-3-22(4-2)29(26,27)18-11-7-16(8-12-18)19(23)21-14-13-15-5-9-17(10-6-15)28(20,24)25/h5-12H,3-4,13-14H2,1-2H3,(H3,20,21,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.549 g/mol  logS: -4.17936  SlogP: 1.66117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324177  Sterimol/B1: 2.35738  Sterimol/B2: 2.51562  Sterimol/B3: 5.57249
  Sterimol/B4: 6.15205  Sterimol/L: 22.4525 
 
 Surface and Volume Properties
  Accessible surface: 701.579  Positive charged surface: 377.256  Negative charged surface: 324.324  Volume: 391.875
  Hydrophobic surface: 455.315  Hydrophilic surface: 246.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01281661
ENAMINE-ZINC02660216