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PUBCHEM-ZINC06512156

 MMsINC code: MMs03776973
Type: Ionized
Formula: C12H8N5O4S-
SMILES:   S(=O)(=O)([O-])c1ccc(N=NC2=C3NNN=C3C=CC2=O)cc1
InChI:   InChI=1/C12H9N5O4S/c18-10-6-5-9-11(16-17-14-9)12(10)15-13-7-1-3-8(4-2-7)22(19,20)21/h1-6,16-17H,(H,19,20,21)/p-1/b15-13+

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Potential Energy
Epot(MMFF94)=78.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -3.45052  SlogP: 0.4887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0103134  Sterimol/B1: 2.27104  Sterimol/B2: 3.33452  Sterimol/B3: 3.57947
  Sterimol/B4: 5.95044  Sterimol/L: 15.6751 
 
 Surface and Volume Properties
  Accessible surface: 498.568  Positive charged surface: 201.042  Negative charged surface: 297.525  Volume: 248.75
  Hydrophobic surface: 243.075  Hydrophilic surface: 255.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03776972
PUBCHEM-ZINC06512156