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ASINEX-ZINC05027387

 MMsINC code: MMs00438811
Type: Ionized
Formula: C15H13N2O4S-
SMILES:   s1cccc1C(=O)Nc1cc(NC(=O)CCC(=O)[O-])ccc1
InChI:   InChI=1/C15H14N2O4S/c18-13(6-7-14(19)20)16-10-3-1-4-11(9-10)17-15(21)12-5-2-8-22-12/h1-5,8-9H,6-7H2,(H,16,18)(H,17,21)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -3.38376  SlogP: 1.469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814996  Sterimol/B1: 2.56729  Sterimol/B2: 2.95296  Sterimol/B3: 2.95378
  Sterimol/B4: 7.58867  Sterimol/L: 18.1822 
 
 Surface and Volume Properties
  Accessible surface: 548.521  Positive charged surface: 259.019  Negative charged surface: 289.502  Volume: 282.375
  Hydrophobic surface: 368.624  Hydrophilic surface: 179.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00438810
ASINEX-ZINC05027387