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NCID-ZINC01669668

 MMsINC code: MMs02305720
Type: Ionized
Formula: C6H7N2O3S-
SMILES:   S(=O)(=O)([O-])c1ccccc1NN
InChI:   InChI=1/C6H8N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: -1.20728  SlogP: -0.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058922  Sterimol/B1: 2.50562  Sterimol/B2: 3.04636  Sterimol/B3: 3.04867
  Sterimol/B4: 6.64517  Sterimol/L: 9.70166 
 
 Surface and Volume Properties
  Accessible surface: 340.504  Positive charged surface: 157.207  Negative charged surface: 183.297  Volume: 148
  Hydrophobic surface: 156.445  Hydrophilic surface: 184.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02305719
NCID-ZINC01669668