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ENAMINE-ZINC03565730

 MMsINC code: MMs01511255
Type: Ionized
Formula: C23H21N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1ccc(cc1)C(=O)c1ccccc
1
InChI:   InChI=1/C23H22N2O5S/c24-31(28,29)21-12-6-17(7-13-21)14-15-25-22(26)16-30-20-10-8-19(9-11-20)23(27)18-4-2-1-3-5-18/h1-13H,14-16H2,(H3,24,25,26,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -5.76101  SlogP: 2.62687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214997  Sterimol/B1: 2.42664  Sterimol/B2: 3.4222  Sterimol/B3: 3.78837
  Sterimol/B4: 7.39888  Sterimol/L: 24.7881 
 
 Surface and Volume Properties
  Accessible surface: 753.085  Positive charged surface: 387.325  Negative charged surface: 365.76  Volume: 401.25
  Hydrophobic surface: 551.404  Hydrophilic surface: 201.681
 
 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:


MMs01511254
ENAMINE-ZINC03565730