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ENAMINE-ZINC05511543

 MMsINC code: MMs01618661
Type: Ionized
Formula: C20H28N3O4S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC([NH+]1CCCCC1)c1occc1
InChI:   InChI=1/C20H27N3O4S/c1-22(2)28(25,26)17-10-8-16(9-11-17)20(24)21-15-18(19-7-6-14-27-19)23-12-4-3-5-13-23/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,21,24)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -3.59169  SlogP: 1.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701397  Sterimol/B1: 3.2672  Sterimol/B2: 3.38072  Sterimol/B3: 4.55331
  Sterimol/B4: 7.29531  Sterimol/L: 17.6402 
 
 Surface and Volume Properties
  Accessible surface: 670.944  Positive charged surface: 468.967  Negative charged surface: 201.976  Volume: 386.375
  Hydrophobic surface: 570.946  Hydrophilic surface: 99.998
 
 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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Parent related molecule:


MMs01618660
ENAMINE-ZINC05511543