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CHEMBLOCK-ZINC04492052

 MMsINC code: MMs00554092
Type: Ionized
Formula: C15H11N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H12N4O4S/c16-24(22,23)10-5-3-4-9(8-10)14(20)19-18-13-11-6-1-2-7-12(11)17-15(13)21/h1-8H,(H4,16,17,18,19,20,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -4.43888  SlogP: 0.7444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401493  Sterimol/B1: 2.51119  Sterimol/B2: 3.41352  Sterimol/B3: 4.03337
  Sterimol/B4: 7.59215  Sterimol/L: 16.5183 
 
 Surface and Volume Properties
  Accessible surface: 550.137  Positive charged surface: 240.253  Negative charged surface: 309.884  Volume: 286.25
  Hydrophobic surface: 287.838  Hydrophilic surface: 262.299
 
 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:


MMs00554091
CHEMBLOCK-ZINC04492052