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PUBCHEM-ZINC05867872

 MMsINC code: MMs03424161
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCCC)C1=O
InChI:   InChI=1/C14H14N2O5S/c1-2-3-6-15-13(18)12(22-14(15)19)8-9-4-5-11(17)10(7-9)16(20)21/h4-5,7-8,17H,2-3,6H2,1H3/b12-8+

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Potential Energy
Epot(MMFF94)=54.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.45715  SlogP: 3.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535938  Sterimol/B1: 2.73572  Sterimol/B2: 3.5007  Sterimol/B3: 3.64336
  Sterimol/B4: 7.85726  Sterimol/L: 13.925 
 
 Surface and Volume Properties
  Accessible surface: 518.092  Positive charged surface: 267.928  Negative charged surface: 250.163  Volume: 276.25
  Hydrophobic surface: 281.769  Hydrophilic surface: 236.323
 
 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.