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ASINEX-ZINC00270415

 MMsINC code: MMs00104391
Type: Ionized
Formula: C16H9N2O5S-
SMILES:   S=C1NC(=O)C(=Cc2oc(cc2)-c2ccccc2C(=O)[O-])C(=O)N1
InChI:   InChI=1/C16H10N2O5S/c19-13-11(14(20)18-16(24)17-13)7-8-5-6-12(23-8)9-3-1-2-4-10(9)15(21)22/h1-7H,(H,21,22)(H2,17,18,19,20,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.323 g/mol  logS: -6.44098  SlogP: 0.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150014  Sterimol/B1: 2.605  Sterimol/B2: 4.36745  Sterimol/B3: 6.3294
  Sterimol/B4: 6.35535  Sterimol/L: 14.7074 
 
 Surface and Volume Properties
  Accessible surface: 547.654  Positive charged surface: 241.591  Negative charged surface: 306.063  Volume: 284.625
  Hydrophobic surface: 257.28  Hydrophilic surface: 290.374
 
 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:


MMs00104390
ASINEX-ZINC00270415