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PUBCHEM-ZINC04153086

 MMsINC code: MMs03094208
Type: Neutral
Formula: C14H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1[N+](=O)[O-])CCC
InChI:   InChI=1/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-5-3-4-6-14(13)17(18)19/h3-6H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=78.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -2.60842  SlogP: 1.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904141  Sterimol/B1: 2.72953  Sterimol/B2: 3.41698  Sterimol/B3: 5.20464
  Sterimol/B4: 5.90061  Sterimol/L: 16.1436 
 
 Surface and Volume Properties
  Accessible surface: 539.218  Positive charged surface: 337.393  Negative charged surface: 201.825  Volume: 296.5
  Hydrophobic surface: 396.827  Hydrophilic surface: 142.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03094209
PUBCHEM-ZINC04153086