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ASINEX-ZINC00368970

 MMsINC code: MMs00125283
Type: Ionized
Formula: C6H5N2O3S-
SMILES:   s1cc(nc1NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C6H6N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -1.44847  SlogP: -0.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112591  Sterimol/B1: 2.37795  Sterimol/B2: 2.37847  Sterimol/B3: 3.64758
  Sterimol/B4: 4.21029  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 347.153  Positive charged surface: 146.645  Negative charged surface: 200.508  Volume: 149.75
  Hydrophobic surface: 168.859  Hydrophilic surface: 178.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00125282
ASINEX-ZINC00368970