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ASINEX-ZINC04891876

 MMsINC code: MMs00396146
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c([N+](=O)[O-])cc1C)c1ccccc1
InChI:   InChI=1/C14H14N2O4S/c1-10-9-14(16(17)18)11(2)8-13(10)15-21(19,20)12-6-4-3-5-7-12/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.15789  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274294  Sterimol/B1: 2.58774  Sterimol/B2: 3.71565  Sterimol/B3: 5.20107
  Sterimol/B4: 7.20669  Sterimol/L: 12.8896 
 
 Surface and Volume Properties
  Accessible surface: 486.482  Positive charged surface: 217.884  Negative charged surface: 268.598  Volume: 265.75
  Hydrophobic surface: 338.696  Hydrophilic surface: 147.786
 
 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.