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MAYBRIDGE-ZINC00125906

 MMsINC code: MMs02136291
Type: Neutral
Formula: C7H7NO2S2
SMILES:   s1cccc1CS(=O)(=O)CC#N
InChI:   InChI=1/C7H7NO2S2/c8-3-5-12(9,10)6-7-2-1-4-11-7/h1-2,4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.65365  SlogP: 1.45288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100853  Sterimol/B1: 2.87444  Sterimol/B2: 3.11834  Sterimol/B3: 3.4565
  Sterimol/B4: 4.34492  Sterimol/L: 12.7217 
 
 Surface and Volume Properties
  Accessible surface: 371.775  Positive charged surface: 166.304  Negative charged surface: 205.472  Volume: 164.875
  Hydrophobic surface: 239.485  Hydrophilic surface: 132.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.