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IBS-ZINC05111339

 MMsINC code: MMs01922989
Type: Ionized
Formula: C20H15ClN3O5-
SMILES:   Clc1ccc(N2C(=O)\C(=C(/Nc3cc(ccc3)C(=O)[O-])\CC)\C(=O)NC2=O)c
c1
InChI:   InChI=1/C20H16ClN3O5/c1-2-15(22-13-5-3-4-11(10-13)19(27)28)16-17(25)23-20(29)24(18(16)26)14-8-6-12(21)7-9-14/h3-10,22H,2H2,1H3,(H,27,28)(H,23,25,29)/p-1/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.809 g/mol  logS: -5.59069  SlogP: 2.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513418  Sterimol/B1: 2.23581  Sterimol/B2: 2.57451  Sterimol/B3: 5.62271
  Sterimol/B4: 7.00501  Sterimol/L: 19.9747 
 
 Surface and Volume Properties
  Accessible surface: 626.422  Positive charged surface: 282.646  Negative charged surface: 343.777  Volume: 355.125
  Hydrophobic surface: 395.883  Hydrophilic surface: 230.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01922988
IBS-ZINC05111339