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NCID-ZINC01655602

 MMsINC code: MMs02294181
Type: Neutral
Formula: C7H6N2O2S2
SMILES:   S(C#N)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C7H6N2O2S2/c8-5-12-6-1-3-7(4-2-6)13(9,10)11/h1-4H,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=10.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -3.06622  SlogP: 0.907184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685524  Sterimol/B1: 2.50947  Sterimol/B2: 2.99384  Sterimol/B3: 3.03544
  Sterimol/B4: 5.3352  Sterimol/L: 11.8887 
 
 Surface and Volume Properties
  Accessible surface: 371.814  Positive charged surface: 148.679  Negative charged surface: 223.135  Volume: 170.5
  Hydrophobic surface: 164.647  Hydrophilic surface: 207.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02294182
NCID-ZINC01655602