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CHEMSTAR-ZINC03833311

 MMsINC code: MMs01085763
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H16N2O4S/c1-3-12-8-6-7-11(2)15(12)16-22(20,21)14-10-5-4-9-13(14)17(18)19/h4-10,16H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=96.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.67311  SlogP: 3.26639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268453  Sterimol/B1: 2.62275  Sterimol/B2: 4.60978  Sterimol/B3: 4.69654
  Sterimol/B4: 6.68917  Sterimol/L: 12.3563 
 
 Surface and Volume Properties
  Accessible surface: 472.151  Positive charged surface: 242.499  Negative charged surface: 229.652  Volume: 280.875
  Hydrophobic surface: 368.454  Hydrophilic surface: 103.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.