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NCID-ZINC01713371

 MMsINC code: MMs02339887
Type: Neutral
Formula: C6H5N3O4S
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)

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Potential Energy
Epot(MMFF94)=10.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.189 g/mol  logS: -0.89228  SlogP: -0.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322314  Sterimol/B1: 2.50245  Sterimol/B2: 2.78859  Sterimol/B3: 3.28767
  Sterimol/B4: 5.71226  Sterimol/L: 11.3208 
 
 Surface and Volume Properties
  Accessible surface: 347.162  Positive charged surface: 176.463  Negative charged surface: 170.7  Volume: 151.875
  Hydrophobic surface: 66.2453  Hydrophilic surface: 280.9167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02339888
NCID-ZINC01713371