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ASINEX-ZINC01893969

 MMsINC code: MMs00259560
Type: Neutral
Formula: C13H19N3O5S
SMILES:   S(=O)(=O)(NCCC(=O)N(CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H19N3O5S/c1-3-15(4-2)13(17)9-10-14-22(20,21)12-8-6-5-7-11(12)16(18)19/h5-8,14H,3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=33.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.61601  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108156  Sterimol/B1: 2.90489  Sterimol/B2: 3.7088  Sterimol/B3: 5.24485
  Sterimol/B4: 6.66816  Sterimol/L: 13.9254 
 
 Surface and Volume Properties
  Accessible surface: 544.623  Positive charged surface: 303.834  Negative charged surface: 240.789  Volume: 288.75
  Hydrophobic surface: 347.76  Hydrophilic surface: 196.863
 
 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.