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ENAMINE-ZINC03328488

 MMsINC code: MMs01375083
Type: Ionized
Formula: C22H19N2O5S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C22H20N2O5S/c25-21(23-14-13-16-7-2-1-3-8-16)19-11-4-5-12-20(19)24-30(28,29)18-10-6-9-17(15-18)22(26)27/h1-12,15,24H,13-14H2,(H,23,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.25207  SlogP: 1.82337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101276  Sterimol/B1: 3.15436  Sterimol/B2: 4.29938  Sterimol/B3: 4.8415
  Sterimol/B4: 7.15495  Sterimol/L: 19.0967 
 
 Surface and Volume Properties
  Accessible surface: 675.243  Positive charged surface: 332.195  Negative charged surface: 343.048  Volume: 383.75
  Hydrophobic surface: 482.799  Hydrophilic surface: 192.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01375082
ENAMINE-ZINC03328488