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PUBCHEM-ZINC06754181

 MMsINC code: MMs03850821
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cccc1/C(=N/NS(=O)(=O)c1ccccc1)/C
InChI:   InChI=1/C12H12N2O2S2/c1-10(12-8-5-9-17-12)13-14-18(15,16)11-6-3-2-4-7-11/h2-9,14H,1H3/b13-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.62547  SlogP: 2.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127322  Sterimol/B1: 2.03941  Sterimol/B2: 3.06071  Sterimol/B3: 5.1769
  Sterimol/B4: 7.17316  Sterimol/L: 13.6614 
 
 Surface and Volume Properties
  Accessible surface: 482.008  Positive charged surface: 222.859  Negative charged surface: 259.149  Volume: 244
  Hydrophobic surface: 397.406  Hydrophilic surface: 84.602
 
 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: no related molecules available.