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PUBCHEM-ZINC05834993

 MMsINC code: MMs03407527
Type: Neutral
Formula: C16H16N2O6S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(OC)cc2)\C(=O)N(CC(OC(C)C)=O)C1=S
InChI:   InChI=1/C16H16N2O6S2/c1-9(2)24-14(19)8-17-15(20)13(26-16(17)25)7-10-4-5-12(23-3)11(6-10)18(21)22/h4-7,9H,8H2,1-3H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -6.14115  SlogP: 2.7562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451895  Sterimol/B1: 2.3901  Sterimol/B2: 4.216  Sterimol/B3: 4.51345
  Sterimol/B4: 7.03072  Sterimol/L: 16.1112 
 
 Surface and Volume Properties
  Accessible surface: 615.038  Positive charged surface: 323.424  Negative charged surface: 291.614  Volume: 335.625
  Hydrophobic surface: 345.815  Hydrophilic surface: 269.223
 
 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.