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IFLAB-ZINC01795134

 MMsINC code: MMs01986732
Type: Ionized
Formula: C14H21N2O4S+
SMILES:   S(CC(OCC[NH+](CC)CC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O4S/c1-3-15(4-2)9-10-20-14(17)11-21-13-8-6-5-7-12(13)16(18)19/h5-8H,3-4,9-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.398 g/mol  logS: -4.1326  SlogP: 1.1548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120355  Sterimol/B1: 2.28495  Sterimol/B2: 3.32385  Sterimol/B3: 6.15782
  Sterimol/B4: 6.31719  Sterimol/L: 15.3362 
 
 Surface and Volume Properties
  Accessible surface: 582.997  Positive charged surface: 347.659  Negative charged surface: 235.338  Volume: 299.875
  Hydrophobic surface: 384.639  Hydrophilic surface: 198.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01986731
IFLAB-ZINC01795134