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ENAMINE-ZINC03434161

 MMsINC code: MMs01439462
Type: Ionized
Formula: C23H22N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(Oc2ccccc2)c
c1
InChI:   InChI=1/C23H23N3O5S/c24-32(29,30)21-12-6-17(7-13-21)14-15-25-22(27)16-26-23(28)18-8-10-20(11-9-18)31-19-4-2-1-3-5-19/h1-13H,14-16H2,(H4,24,25,26,27,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -5.56666  SlogP: 2.53917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276603  Sterimol/B1: 2.67478  Sterimol/B2: 2.82447  Sterimol/B3: 5.01684
  Sterimol/B4: 7.76819  Sterimol/L: 25.6428 
 
 Surface and Volume Properties
  Accessible surface: 771.977  Positive charged surface: 413.641  Negative charged surface: 358.336  Volume: 415.375
  Hydrophobic surface: 568.456  Hydrophilic surface: 203.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01439461
ENAMINE-ZINC03434161