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PUBCHEM-ZINC06274323

 MMsINC code: MMs03653001
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S(C(CCC)C(=O)NC(C)C)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H23N3O4S/c1-4-7-14(16(21)17-11(2)3)24-10-15(20)18-12-8-5-6-9-13(12)19(22)23/h5-6,8-9,11,14H,4,7,10H2,1-3H3,(H,17,21)(H,18,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -5.24027  SlogP: 2.9598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273561  Sterimol/B1: 2.43136  Sterimol/B2: 2.99709  Sterimol/B3: 3.17323
  Sterimol/B4: 10.3262  Sterimol/L: 16.8807 
 
 Surface and Volume Properties
  Accessible surface: 637.375  Positive charged surface: 378.652  Negative charged surface: 258.723  Volume: 331.5
  Hydrophobic surface: 417.257  Hydrophilic surface: 220.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.