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NCID-ZINC01713371

 MMsINC code: MMs02339888
Type: Ionized
Formula: C6H4N3O4S-
SMILES:   S(=O)(=O)([O-])c1c2c([nH]c1)N=CNC2=O
InChI:   InChI=1/C6H5N3O4S/c10-6-4-3(14(11,12)13)1-7-5(4)8-2-9-6/h1-2H,(H,11,12,13)(H2,7,8,9,10)/p-1

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Potential Energy
Epot(MMFF94)=9.15996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -0.9638  SlogP: -0.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375751  Sterimol/B1: 2.90273  Sterimol/B2: 3.05679  Sterimol/B3: 3.05728
  Sterimol/B4: 5.68185  Sterimol/L: 10.9112 
 
 Surface and Volume Properties
  Accessible surface: 334.911  Positive charged surface: 148.181  Negative charged surface: 186.73  Volume: 151.25
  Hydrophobic surface: 61.975  Hydrophilic surface: 272.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02339887
NCID-ZINC01713371