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ENAMINE-ZINC03529277

 MMsINC code: MMs01492816
Type: Ionized
Formula: C23H21N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)c1ccc(cc1)-c1ccc(
O)cc1
InChI:   InChI=1/C23H22N2O6S/c24-32(29,30)21-11-1-16(2-12-21)13-14-25-22(27)15-31-23(28)19-5-3-17(4-6-19)18-7-9-20(26)10-8-18/h1-12H,13-15H2,(H4,24,25,26,27,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -6.08398  SlogP: 2.54647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186536  Sterimol/B1: 2.59628  Sterimol/B2: 4.7803  Sterimol/B3: 4.81552
  Sterimol/B4: 5.15251  Sterimol/L: 26.2676 
 
 Surface and Volume Properties
  Accessible surface: 766.021  Positive charged surface: 397.685  Negative charged surface: 363.439  Volume: 407.125
  Hydrophobic surface: 517.767  Hydrophilic surface: 248.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01492815
ENAMINE-ZINC03529277