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PUBCHEM-ZINC05721337

 MMsINC code: MMs03358955
Type: Ionized
Formula: C18H14N3O5S-
SMILES:   S(\C(=C/c1oc(cc1)-c1ccc(cc1)C(OC)=O)\C(=O)[O-])c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-13-7-8-14(26-13)11-3-5-12(6-4-11)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/p-1/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -6.72285  SlogP: 2.04282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292012  Sterimol/B1: 2.05876  Sterimol/B2: 3.18614  Sterimol/B3: 4.41931
  Sterimol/B4: 9.17058  Sterimol/L: 19.1755 
 
 Surface and Volume Properties
  Accessible surface: 637.281  Positive charged surface: 343.68  Negative charged surface: 293.602  Volume: 335.5
  Hydrophobic surface: 467.326  Hydrophilic surface: 169.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03358954
PUBCHEM-ZINC05721337