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PUBCHEM-ZINC02989140

 MMsINC code: MMs02975743
Type: Neutral
Formula: C13H20N2O5S
SMILES:   S(=O)(=O)(NCCCOCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H20N2O5S/c1-2-3-10-20-11-4-9-14-21(18,19)13-7-5-12(6-8-13)15(16)17/h5-8,14H,2-4,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=26.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -3.4017  SlogP: 2.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430953  Sterimol/B1: 3.02677  Sterimol/B2: 4.15495  Sterimol/B3: 4.79074
  Sterimol/B4: 5.81072  Sterimol/L: 18.6667 
 
 Surface and Volume Properties
  Accessible surface: 579.909  Positive charged surface: 340.523  Negative charged surface: 239.386  Volume: 284.375
  Hydrophobic surface: 386.762  Hydrophilic surface: 193.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.