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ASINEX-ZINC00626817

 MMsINC code: MMs00142872
Type: Ionized
Formula: C18H16N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C18H17N3O5S/c1-2-21-13-9-5-3-7-11(13)16(22)15(18(21)24)17(23)20-12-8-4-6-10-14(12)27(19,25)26/h3-10H,2H2,1H3,(H4,19,20,22,23,24,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -4.36751  SlogP: 1.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877303  Sterimol/B1: 2.13934  Sterimol/B2: 3.75376  Sterimol/B3: 4.43467
  Sterimol/B4: 8.03723  Sterimol/L: 16.0131 
 
 Surface and Volume Properties
  Accessible surface: 590.026  Positive charged surface: 295.438  Negative charged surface: 294.587  Volume: 330
  Hydrophobic surface: 405.446  Hydrophilic surface: 184.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs00142871
ASINEX-ZINC00626817