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ENAMINE-ZINC03217141

 MMsINC code: MMs01310830
Type: Ionized
Formula: C23H21N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)-c1ccc(OC(=O)C
)cc1
InChI:   InChI=1/C23H22N2O5S/c1-16(26)30-21-10-8-19(9-11-21)18-4-6-20(7-5-18)23(27)25-15-14-17-2-12-22(13-3-17)31(24,28)29/h2-13H,14-15H2,1H3,(H3,24,25,27,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -6.39128  SlogP: 3.22297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207539  Sterimol/B1: 2.4616  Sterimol/B2: 3.44254  Sterimol/B3: 3.92806
  Sterimol/B4: 5.9706  Sterimol/L: 25.5207 
 
 Surface and Volume Properties
  Accessible surface: 756.635  Positive charged surface: 385.594  Negative charged surface: 366.078  Volume: 401.875
  Hydrophobic surface: 557.18  Hydrophilic surface: 199.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01310829
ENAMINE-ZINC03217141