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ENAMINE-ZINC03328488

 MMsINC code: MMs01375082
Type: Neutral
Formula: C22H20N2O5S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -4.99162  SlogP: 3.15807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115583  Sterimol/B1: 4.30314  Sterimol/B2: 4.80823  Sterimol/B3: 5.47393
  Sterimol/B4: 6.65334  Sterimol/L: 17.7474 
 
 Surface and Volume Properties
  Accessible surface: 677.318  Positive charged surface: 367.79  Negative charged surface: 309.529  Volume: 380.5
  Hydrophobic surface: 483.729  Hydrophilic surface: 193.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01375083
ENAMINE-ZINC03328488