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KEYORGANICS-ZINC02567101

 MMsINC code: MMs02110747
Type: Neutral
Formula: C7H5NO2S2
SMILES:   s1ccc(SCC#N)c1C(O)=O
InChI:   InChI=1/C7H5NO2S2/c8-2-4-11-5-1-3-12-6(5)7(9)10/h1,3H,4H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=21.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -2.55972  SlogP: 2.06198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156625  Sterimol/B1: 2.37374  Sterimol/B2: 2.37637  Sterimol/B3: 3.42268
  Sterimol/B4: 5.54483  Sterimol/L: 11.7861 
 
 Surface and Volume Properties
  Accessible surface: 365.295  Positive charged surface: 156.022  Negative charged surface: 209.273  Volume: 163.25
  Hydrophobic surface: 156.733  Hydrophilic surface: 208.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02110748
KEYORGANICS-ZINC02567101