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NCID-ZINC04977384

 MMsINC code: MMs02423362
Type: Neutral
Formula: C10H7N2O4S+
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(O)c([N+]#N)cc2
InChI:   InChI=1/C10H6N2O4S/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-5H,(H-,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.9915  SlogP: 1.71098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027154  Sterimol/B1: 2.51902  Sterimol/B2: 2.62229  Sterimol/B3: 3.17051
  Sterimol/B4: 6.85799  Sterimol/L: 12.829 
 
 Surface and Volume Properties
  Accessible surface: 408.721  Positive charged surface: 160.285  Negative charged surface: 237.366  Volume: 196.125
  Hydrophobic surface: 191.327  Hydrophilic surface: 217.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs02423363
NCID-ZINC04977384