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ENAMINE-ZINC06510445

 MMsINC code: MMs01666940
Type: Ionized
Formula: C22H19N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(=O)c1ccccc1)
C
InChI:   InChI=1/C22H20N2O4S/c1-15(16-11-13-20(14-12-16)29(23,27)28)24-22(26)19-9-7-18(8-10-19)21(25)17-5-3-2-4-6-17/h2-15H,1H3,(H3,23,24,26,27,28)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.94993  SlogP: 3.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428089  Sterimol/B1: 2.26745  Sterimol/B2: 2.53363  Sterimol/B3: 4.75296
  Sterimol/B4: 8.01769  Sterimol/L: 21.5495 
 
 Surface and Volume Properties
  Accessible surface: 682.901  Positive charged surface: 324.21  Negative charged surface: 358.691  Volume: 376.75
  Hydrophobic surface: 492.218  Hydrophilic surface: 190.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01666939
ENAMINE-ZINC06510445