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PUBCHEM-ZINC02027571

 MMsINC code: MMs02857918
Type: Ionized
Formula: C6H3N2O3S2-
SMILES:   S(C#N)c1ccncc1S(=O)(=O)[O-]
InChI:   InChI=1/C6H4N2O3S2/c7-4-12-5-1-2-8-3-6(5)13(9,10)11/h1-3H,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.233 g/mol  logS: -1.70306  SlogP: 0.558884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152243  Sterimol/B1: 2.99698  Sterimol/B2: 3.75305  Sterimol/B3: 4.38432
  Sterimol/B4: 5.13726  Sterimol/L: 9.28114 
 
 Surface and Volume Properties
  Accessible surface: 346.308  Positive charged surface: 135.046  Negative charged surface: 211.262  Volume: 158
  Hydrophobic surface: 155.669  Hydrophilic surface: 190.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02857917
PUBCHEM-ZINC02027571