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CHEMSTAR-ZINC04092133

 MMsINC code: MMs01102238
Type: Ionized
Formula: C22H15ClN3O3-
SMILES:   Clc1cc(NC(=O)\C(=C/c2n(ccc2)-c2ccc(cc2)C(=O)[O-])\C#N)c(cc1)
C
InChI:   InChI=1/C22H16ClN3O3/c1-14-4-7-17(23)12-20(14)25-21(27)16(13-24)11-19-3-2-10-26(19)18-8-5-15(6-9-18)22(28)29/h2-12H,1H3,(H,25,27)(H,28,29)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.833 g/mol  logS: -5.68627  SlogP: 3.3483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925133  Sterimol/B1: 2.14307  Sterimol/B2: 5.61591  Sterimol/B3: 7.24977
  Sterimol/B4: 7.45885  Sterimol/L: 16.3858 
 
 Surface and Volume Properties
  Accessible surface: 665.202  Positive charged surface: 265.064  Negative charged surface: 400.138  Volume: 368.75
  Hydrophobic surface: 474.968  Hydrophilic surface: 190.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01102237
CHEMSTAR-ZINC04092133