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CHEMBLOCK-ZINC04694522

 MMsINC code: MMs00570268
Type: Neutral
Formula: C14H20N2O6S2
SMILES:   S(=O)(=O)(NCC=C)c1cc(S(=O)(=O)NCC=C)c(OC)cc1OC
InChI:   InChI=1/C14H20N2O6S2/c1-5-7-15-23(17,18)13-10-14(24(19,20)16-8-6-2)12(22-4)9-11(13)21-3/h5-6,9-10,15-16H,1-2,7-8H2,3-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.454 g/mol  logS: -2.15406  SlogP: 0.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880614  Sterimol/B1: 1.97128  Sterimol/B2: 3.27379  Sterimol/B3: 5.40831
  Sterimol/B4: 7.566  Sterimol/L: 16.8783 
 
 Surface and Volume Properties
  Accessible surface: 590.243  Positive charged surface: 338.988  Negative charged surface: 251.256  Volume: 319.25
  Hydrophobic surface: 315.698  Hydrophilic surface: 274.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.