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ENAMINE-ZINC02726418

 MMsINC code: MMs01286830
Type: Neutral
Formula: C20H25N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C20H25N3O5S2/c21-29(25,26)18-8-4-16(5-9-18)12-13-22-20(24)17-6-10-19(11-7-17)30(27,28)23-14-2-1-3-15-23/h4-11H,1-3,12-15H2,(H,22,24)(H2,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.568 g/mol  logS: -4.2547  SlogP: 1.48107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033103  Sterimol/B1: 3.31477  Sterimol/B2: 3.75375  Sterimol/B3: 4.94784
  Sterimol/B4: 4.96799  Sterimol/L: 23.1092 
 
 Surface and Volume Properties
  Accessible surface: 723.07  Positive charged surface: 419.405  Negative charged surface: 303.665  Volume: 394.625
  Hydrophobic surface: 493.116  Hydrophilic surface: 229.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01286831
ENAMINE-ZINC02726418