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ENAMINE-ZINC05533904

 MMsINC code: MMs01620621
Type: Neutral
Formula: C15H14N2O6S2
SMILES:   S(=O)(=O)(Nc1cc(S(=O)(=O)N)ccc1)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C15H14N2O6S2/c16-24(20,21)14-3-1-2-12(10-14)17-25(22,23)13-7-4-11(5-8-13)6-9-15(18)19/h1-10,17H,(H,18,19)(H2,16,20,21)/b9-6+

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Potential Energy
Epot(MMFF94)=19.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.417 g/mol  logS: -3.74855  SlogP: 1.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173215  Sterimol/B1: 2.55924  Sterimol/B2: 5.52644  Sterimol/B3: 6.24834
  Sterimol/B4: 6.35725  Sterimol/L: 14.2847 
 
 Surface and Volume Properties
  Accessible surface: 575.128  Positive charged surface: 267.939  Negative charged surface: 307.189  Volume: 308.125
  Hydrophobic surface: 266.029  Hydrophilic surface: 309.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01620622
ENAMINE-ZINC05533904