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APOLLO-ZINC00039566

 MMsINC code: MMs00042145
Type: Neutral
Formula: C7H6N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C#N
InChI:   InChI=1/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=3.39548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -1.96242  SlogP: 0.205684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821818  Sterimol/B1: 2.41966  Sterimol/B2: 2.95026  Sterimol/B3: 3.02025
  Sterimol/B4: 4.83999  Sterimol/L: 11.8572 
 
 Surface and Volume Properties
  Accessible surface: 345.619  Positive charged surface: 158.329  Negative charged surface: 187.29  Volume: 151.875
  Hydrophobic surface: 136.518  Hydrophilic surface: 209.101
 
 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


MMs00042146
APOLLO-ZINC00039566