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ENAMINE-ZINC03358907

 MMsINC code: MMs01394620
Type: Neutral
Formula: C19H23N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H23N3O6S2/c20-29(24,25)17-6-4-15(5-7-17)8-9-21-19(23)16-2-1-3-18(14-16)30(26,27)22-10-12-28-13-11-22/h1-7,14H,8-13H2,(H,21,23)(H2,20,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.54 g/mol  logS: -3.79203  SlogP: 0.32737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305118  Sterimol/B1: 2.4163  Sterimol/B2: 3.03637  Sterimol/B3: 4.74971
  Sterimol/B4: 8.24905  Sterimol/L: 22.308 
 
 Surface and Volume Properties
  Accessible surface: 704.484  Positive charged surface: 417.157  Negative charged surface: 287.326  Volume: 385.375
  Hydrophobic surface: 466.645  Hydrophilic surface: 237.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01394621
ENAMINE-ZINC03358907