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PUBCHEM-ZINC01475702

 MMsINC code: MMs02811527
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(CC(=O)N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O4S/c15-12(13-5-7-18-8-6-13)9-19-11-4-2-1-3-10(11)14(16)17/h1-4H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.55457  SlogP: 1.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296446  Sterimol/B1: 2.98928  Sterimol/B2: 3.04321  Sterimol/B3: 3.06564
  Sterimol/B4: 6.24864  Sterimol/L: 14.8078 
 
 Surface and Volume Properties
  Accessible surface: 484.243  Positive charged surface: 290.851  Negative charged surface: 193.392  Volume: 247.75
  Hydrophobic surface: 343.781  Hydrophilic surface: 140.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.