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ENAMINE-ZINC03571166

 MMsINC code: MMs01513808
Type: Ionized
Formula: C22H21N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)c1cc2c(cc1OC)cccc
2
InChI:   InChI=1/C22H22N2O6S/c1-29-20-13-17-5-3-2-4-16(17)12-19(20)22(26)30-14-21(25)24-11-10-15-6-8-18(9-7-15)31(23,27)28/h2-9,12-13H,10-11,14H2,1H3,(H3,23,24,25,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.484 g/mol  logS: -5.94781  SlogP: 2.33567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265507  Sterimol/B1: 2.5753  Sterimol/B2: 3.17633  Sterimol/B3: 3.65725
  Sterimol/B4: 9.48834  Sterimol/L: 20.1906 
 
 Surface and Volume Properties
  Accessible surface: 720.822  Positive charged surface: 407.911  Negative charged surface: 302.228  Volume: 396
  Hydrophobic surface: 540.789  Hydrophilic surface: 180.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01513807
ENAMINE-ZINC03571166