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ASINEX-ZINC00816437

 MMsINC code: MMs00178959
Type: Ionized
Formula: C19H13N2O5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C19H14N2O5S/c1-21-15-9-10-16(13-3-2-4-14(17(13)15)18(21)22)27(25,26)20-12-7-5-11(6-8-12)19(23)24/h2-10,20H,1H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -5.37295  SlogP: 1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195808  Sterimol/B1: 2.11989  Sterimol/B2: 4.08839  Sterimol/B3: 4.73635
  Sterimol/B4: 8.37472  Sterimol/L: 14.5976 
 
 Surface and Volume Properties
  Accessible surface: 561.732  Positive charged surface: 281.859  Negative charged surface: 274.178  Volume: 325.875
  Hydrophobic surface: 351.359  Hydrophilic surface: 210.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00178958
ASINEX-ZINC00816437