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PUBCHEM-ZINC06192880

 MMsINC code: MMs03592798
Type: Neutral
Formula: C20H14N4O6S2
SMILES:   S1\C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)\N(CC=C)C(O)=C1C1=C2
C(=NC1=O)C=CC=C2
InChI:   InChI=1/C20H14N4O6S2/c1-2-11-23-19(26)17(16-14-5-3-4-6-15(14)21-18(16)25)31-20(23)22-32(29,30)13-9-7-12(8-10-13)24(27)28/h2-10,26H,1,11H2/b22-20+

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Potential Energy
Epot(MMFF94)=222.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.486 g/mol  logS: -6.63543  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863869  Sterimol/B1: 2.20381  Sterimol/B2: 3.6853  Sterimol/B3: 4.67697
  Sterimol/B4: 8.49551  Sterimol/L: 19.9922 
 
 Surface and Volume Properties
  Accessible surface: 671.502  Positive charged surface: 282.718  Negative charged surface: 388.784  Volume: 376.625
  Hydrophobic surface: 354.932  Hydrophilic surface: 316.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.