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ENAMINE-ZINC03496611

 MMsINC code: MMs01474095
Type: Neutral
Formula: C13H16N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C13H16N2O5S/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h6-7,9H,1-5,8H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -4.31848  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309417  Sterimol/B1: 2.985  Sterimol/B2: 3.07936  Sterimol/B3: 3.54488
  Sterimol/B4: 6.182  Sterimol/L: 18.1819 
 
 Surface and Volume Properties
  Accessible surface: 547.238  Positive charged surface: 301.408  Negative charged surface: 245.83  Volume: 270.25
  Hydrophobic surface: 376.794  Hydrophilic surface: 170.444
 
 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.