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PUBCHEM-ZINC06251559

 MMsINC code: MMs03639007
Type: Neutral
Formula: C16H15N3O6S
SMILES:   s1cccc1C(=O)NCC(=O)NCC(OCc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C16H15N3O6S/c20-14(8-18-16(22)13-2-1-7-26-13)17-9-15(21)25-10-11-3-5-12(6-4-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22)

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Potential Energy
Epot(MMFF94)=75.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.377 g/mol  logS: -4.47655  SlogP: 1.5121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02119  Sterimol/B1: 3.61827  Sterimol/B2: 3.61859  Sterimol/B3: 3.62924
  Sterimol/B4: 4.72252  Sterimol/L: 22.8672 
 
 Surface and Volume Properties
  Accessible surface: 652.064  Positive charged surface: 316.455  Negative charged surface: 335.609  Volume: 319.875
  Hydrophobic surface: 414.182  Hydrophilic surface: 237.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.