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LOPAC-ZINC03791739

 MMsINC code: MMs02125839
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1)C
InChI:   InChI=1/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -3.53461  SlogP: 2.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124897  Sterimol/B1: 2.21981  Sterimol/B2: 3.39692  Sterimol/B3: 5.08578
  Sterimol/B4: 8.47318  Sterimol/L: 13.4914 
 
 Surface and Volume Properties
  Accessible surface: 519.591  Positive charged surface: 286.682  Negative charged surface: 232.909  Volume: 269.875
  Hydrophobic surface: 351.184  Hydrophilic surface: 168.407
 
 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.