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PUBCHEM-ZINC04217481

 MMsINC code: MMs03102441
Type: Ionized
Formula: C13H11N5O4S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2c(cc(N)cc2N)C(=O)[O-])cc1
InChI:   InChI=1/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,(H7,14,15,16,17,19,20,21,22)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.328 g/mol  logS: -3.20029  SlogP: 0.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346794  Sterimol/B1: 2.37213  Sterimol/B2: 3.41587  Sterimol/B3: 4.0792
  Sterimol/B4: 6.10954  Sterimol/L: 16.6217 
 
 Surface and Volume Properties
  Accessible surface: 535.214  Positive charged surface: 240.531  Negative charged surface: 294.682  Volume: 273
  Hydrophobic surface: 240.218  Hydrophilic surface: 294.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 5  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:


MMs03102440
PUBCHEM-ZINC04217481