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PUBCHEM-ZINC06076292

 MMsINC code: MMs03529041
Type: Neutral
Formula: C14H12N2O5S2
SMILES:   S1\C(=C/c2ccccc2[N+](=O)[O-])\C(=O)N(CC(OCC)=O)C1=S
InChI:   InChI=1/C14H12N2O5S2/c1-2-21-12(17)8-15-13(18)11(23-14(15)22)7-9-5-3-4-6-10(9)16(19)20/h3-7H,2,8H2,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -5.76356  SlogP: 2.3591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123805  Sterimol/B1: 2.86953  Sterimol/B2: 4.31962  Sterimol/B3: 4.61756
  Sterimol/B4: 8.0427  Sterimol/L: 14.7227 
 
 Surface and Volume Properties
  Accessible surface: 560.46  Positive charged surface: 261.502  Negative charged surface: 298.959  Volume: 290.25
  Hydrophobic surface: 299.134  Hydrophilic surface: 261.326
 
 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.