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PUBCHEM-ZINC02853962

 MMsINC code: MMs02940167
Type: Neutral
Formula: C14H20N2O3S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)CC(=O)NCCCCC
InChI:   InChI=1/C14H20N2O3S/c1-2-3-4-9-15-14(17)11-20-10-12-5-7-13(8-6-12)16(18)19/h5-8H,2-4,9-11H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -4.87254  SlogP: 3.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300506  Sterimol/B1: 2.62236  Sterimol/B2: 3.61451  Sterimol/B3: 3.63206
  Sterimol/B4: 4.06474  Sterimol/L: 21.3463 
 
 Surface and Volume Properties
  Accessible surface: 588.705  Positive charged surface: 357.495  Negative charged surface: 231.21  Volume: 283.75
  Hydrophobic surface: 400.528  Hydrophilic surface: 188.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.