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PUBCHEM-ZINC03020012

 MMsINC code: MMs02980922
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1cccc1CNC(=O)c1cc([N+](=O)[O-])c(SCC(OCC)=O)cc1
InChI:   InChI=1/C16H16N2O5S2/c1-2-23-15(19)10-25-14-6-5-11(8-13(14)18(21)22)16(20)17-9-12-4-3-7-24-12/h3-8H,2,9-10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=83.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -5.65259  SlogP: 3.5079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183673  Sterimol/B1: 2.98024  Sterimol/B2: 3.36543  Sterimol/B3: 3.84868
  Sterimol/B4: 9.91183  Sterimol/L: 18.4094 
 
 Surface and Volume Properties
  Accessible surface: 639.434  Positive charged surface: 323.595  Negative charged surface: 315.839  Volume: 325.5
  Hydrophobic surface: 433.087  Hydrophilic surface: 206.347
 
 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.