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PUBCHEM-ZINC03020553

 MMsINC code: MMs02981091
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NC1CCCCCC1
InChI:   InChI=1/C18H24N2O5S/c1-2-25-17(21)12-26-16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=99.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -6.06438  SlogP: 3.7026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240477  Sterimol/B1: 2.07824  Sterimol/B2: 3.46491  Sterimol/B3: 3.69289
  Sterimol/B4: 9.26968  Sterimol/L: 20.7135 
 
 Surface and Volume Properties
  Accessible surface: 651.682  Positive charged surface: 405.743  Negative charged surface: 245.939  Volume: 348
  Hydrophobic surface: 460.127  Hydrophilic surface: 191.555
 
 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.