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ASINEX-ZINC00799962

 MMsINC code: MMs00169617
Type: Ionized
Formula: C17H11N2O6S-
SMILES:   S(C1CC(=O)N(C1=O)c1cc2OCOc2cc1)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C17H12N2O6S/c20-14-7-13(26-15-10(17(22)23)2-1-5-18-15)16(21)19(14)9-3-4-11-12(6-9)25-8-24-11/h1-6,13H,7-8H2,(H,22,23)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.349 g/mol  logS: -3.95286  SlogP: 0.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794935  Sterimol/B1: 3.03979  Sterimol/B2: 3.25914  Sterimol/B3: 5.98874
  Sterimol/B4: 6.66843  Sterimol/L: 16.5347 
 
 Surface and Volume Properties
  Accessible surface: 562.93  Positive charged surface: 306.439  Negative charged surface: 256.491  Volume: 305.75
  Hydrophobic surface: 339.949  Hydrophilic surface: 222.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00169616
ASINEX-ZINC00799962