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PUBCHEM-ZINC06124950

 MMsINC code: MMs03549585
Type: Neutral
Formula: C15H18N2O2S2
SMILES:   s1c(ccc1/C(=N\NS(=O)(=O)c1ccc(cc1)C)/C)CC
InChI:   InChI=1/C15H18N2O2S2/c1-4-13-7-10-15(20-13)12(3)16-17-21(18,19)14-8-5-11(2)6-9-14/h5-10,17H,4H2,1-3H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.453 g/mol  logS: -4.61455  SlogP: 3.32139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697941  Sterimol/B1: 3.73877  Sterimol/B2: 4.06764  Sterimol/B3: 4.12488
  Sterimol/B4: 6.21905  Sterimol/L: 16.3477 
 
 Surface and Volume Properties
  Accessible surface: 575.854  Positive charged surface: 310.106  Negative charged surface: 265.748  Volume: 297
  Hydrophobic surface: 463.268  Hydrophilic surface: 112.586
 
 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.