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PUBCHEM-ZINC05928311

 MMsINC code: MMs03447885
Type: Ionized
Formula: C11H7N4O4S-
SMILES:   S=C1NC(=O)C(N=Nc2ccc(cc2)C(=O)[O-])=C(O)N1
InChI:   InChI=1/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/p-1/b15-14+

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Potential Energy
Epot(MMFF94)=21.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -3.76998  SlogP: -0.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00886528  Sterimol/B1: 2.33563  Sterimol/B2: 2.66652  Sterimol/B3: 2.98544
  Sterimol/B4: 5.24614  Sterimol/L: 16.8398 
 
 Surface and Volume Properties
  Accessible surface: 477.366  Positive charged surface: 201.399  Negative charged surface: 275.967  Volume: 232.5
  Hydrophobic surface: 173.945  Hydrophilic surface: 303.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03447884
PUBCHEM-ZINC05928311