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PUBCHEM-ZINC05187610

 MMsINC code: MMs03221651
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   S(C)c1ccc(cc1)\C=N\N(S(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C16H18N2O2S2/c1-13-4-10-16(11-5-13)22(19,20)18(2)17-12-14-6-8-15(21-3)9-7-14/h4-12H,1-3H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -4.61933  SlogP: 3.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07506  Sterimol/B1: 2.29465  Sterimol/B2: 2.38518  Sterimol/B3: 5.74494
  Sterimol/B4: 8.37384  Sterimol/L: 16.1491 
 
 Surface and Volume Properties
  Accessible surface: 588.378  Positive charged surface: 318.612  Negative charged surface: 269.767  Volume: 309.875
  Hydrophobic surface: 469.105  Hydrophilic surface: 119.273
 
 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.