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NCID-ZINC04775708

 MMsINC code: MMs02404235
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1c(cc([N+](=O)[O-])cc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O4S/c1-10-4-6-14(7-5-10)22(20,21)16-15-11(2)8-13(17(18)19)9-12(15)3/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.63181  SlogP: 3.32086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195551  Sterimol/B1: 3.03046  Sterimol/B2: 4.39306  Sterimol/B3: 5.12917
  Sterimol/B4: 6.84441  Sterimol/L: 13.4434 
 
 Surface and Volume Properties
  Accessible surface: 506.267  Positive charged surface: 249.136  Negative charged surface: 257.131  Volume: 281.625
  Hydrophobic surface: 355.876  Hydrophilic surface: 150.391
 
 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.