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ENAMINE-ZINC02654612

 MMsINC code: MMs01277890
Type: Ionized
Formula: C13H9N4O5S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc2n(O)nnc2cc1
InChI:   InChI=1/C13H10N4O5S/c18-13(19)8-2-1-3-9(6-8)15-23(21,22)10-4-5-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.304 g/mol  logS: -2.66281  SlogP: -0.1671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195613  Sterimol/B1: 3.55665  Sterimol/B2: 4.52357  Sterimol/B3: 4.562
  Sterimol/B4: 5.7889  Sterimol/L: 13.1034 
 
 Surface and Volume Properties
  Accessible surface: 502.539  Positive charged surface: 194.163  Negative charged surface: 308.376  Volume: 264
  Hydrophobic surface: 208.236  Hydrophilic surface: 294.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01277889
ENAMINE-ZINC02654612