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PUBCHEM-ZINC04517659

 MMsINC code: MMs03127424
Type: Neutral
Formula: C12H14N2O5S
SMILES:   S(CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(OCC)=O
InChI:   InChI=1/C12H14N2O5S/c1-2-19-12(16)8-20-7-11(15)13-9-3-5-10(6-4-9)14(17)18/h3-6H,2,7-8H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.319 g/mol  logS: -4.10446  SlogP: 1.8296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129429  Sterimol/B1: 2.62637  Sterimol/B2: 2.95481  Sterimol/B3: 3.96539
  Sterimol/B4: 3.98524  Sterimol/L: 20.2545 
 
 Surface and Volume Properties
  Accessible surface: 541.935  Positive charged surface: 302.99  Negative charged surface: 238.945  Volume: 258.625
  Hydrophobic surface: 325.405  Hydrophilic surface: 216.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.