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PUBCHEM-ZINC06592839

 MMsINC code: MMs03811492
Type: Neutral
Formula: C17H28N2O5S
SMILES:   S(=O)(=O)(NCCCOCC(CCCC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H28N2O5S/c1-3-5-9-15(4-2)14-24-13-8-12-18-25(22,23)17-11-7-6-10-16(17)19(20)21/h6-7,10-11,15,18H,3-5,8-9,12-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.486 g/mol  logS: -5.14913  SlogP: 3.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613392  Sterimol/B1: 2.1742  Sterimol/B2: 4.03006  Sterimol/B3: 4.78585
  Sterimol/B4: 8.70083  Sterimol/L: 17.973 
 
 Surface and Volume Properties
  Accessible surface: 676.588  Positive charged surface: 426.242  Negative charged surface: 250.345  Volume: 352.5
  Hydrophobic surface: 498.184  Hydrophilic surface: 178.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.