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IBS-ZINC05111220

 MMsINC code: MMs01922949
Type: Ionized
Formula: C19H13ClN3O5-
SMILES:   Clc1ccc(N2C(=O)\C(=C(\Nc3cc(ccc3)C(=O)[O-])/C)\C(=O)NC2=O)cc
1
InChI:   InChI=1/C19H14ClN3O5/c1-10(21-13-4-2-3-11(9-13)18(26)27)15-16(24)22-19(28)23(17(15)25)14-7-5-12(20)6-8-14/h2-9,21H,1H3,(H,26,27)(H,22,24,28)/p-1/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.782 g/mol  logS: -5.38892  SlogP: 1.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212254  Sterimol/B1: 2.19768  Sterimol/B2: 3.20612  Sterimol/B3: 3.32438
  Sterimol/B4: 8.87698  Sterimol/L: 16.1479 
 
 Surface and Volume Properties
  Accessible surface: 615.961  Positive charged surface: 267.1  Negative charged surface: 348.861  Volume: 337.875
  Hydrophobic surface: 399.432  Hydrophilic surface: 216.529
 
 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:


MMs01922948
IBS-ZINC05111220