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PUBCHEM-ZINC03546492

 MMsINC code: MMs03016454
Type: Ionized
Formula: C22H22N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C(OC(=O)c2ccc(-n3c(ccc3C)C)cc2
)C)cc1
InChI:   InChI=1/C22H23N3O5S/c1-14-4-5-15(2)25(14)19-10-6-17(7-11-19)22(27)30-16(3)21(26)24-18-8-12-20(13-9-18)31(23,28)29/h4-13,16H,1-3H3,(H3,23,24,26,28,29)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -5.12912  SlogP: 3.24974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496233  Sterimol/B1: 2.28288  Sterimol/B2: 2.84736  Sterimol/B3: 6.59106
  Sterimol/B4: 6.84704  Sterimol/L: 22.0807 
 
 Surface and Volume Properties
  Accessible surface: 728.325  Positive charged surface: 367.605  Negative charged surface: 360.72  Volume: 399.375
  Hydrophobic surface: 525.502  Hydrophilic surface: 202.823
 
 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:


MMs03016453
PUBCHEM-ZINC03546492