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PUBCHEM-ZINC02027571

 MMsINC code: MMs02857917
Type: Neutral
Formula: C6H4N2O3S2
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)

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Potential Energy
Epot(MMFF94)=18.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.241 g/mol  logS: -1.63154  SlogP: 0.335784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401003  Sterimol/B1: 2.41695  Sterimol/B2: 3.37553  Sterimol/B3: 3.69976
  Sterimol/B4: 4.80489  Sterimol/L: 11.1109 
 
 Surface and Volume Properties
  Accessible surface: 349.087  Positive charged surface: 162.516  Negative charged surface: 186.571  Volume: 158.875
  Hydrophobic surface: 146.254  Hydrophilic surface: 202.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02857918
PUBCHEM-ZINC02027571