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IBS-ZINC00245832

 MMsINC code: MMs01733644
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H16N2O4S/c1-10-7-11(2)15(12(3)8-10)22(20,21)16-13-5-4-6-14(9-13)17(18)19/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7342 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: 0.329166  Sterimol/B1: 2.74063  Sterimol/B2: 4.34767  Sterimol/B3: 5.09314
  Sterimol/B4: 7.68299  Sterimol/L: 12.1791 
 
 Surface and Volume Properties
  Accessible surface: 505.387  Positive charged surface: 254.036  Negative charged surface: 251.352  Volume: 281
  Hydrophobic surface: 358.388  Hydrophilic surface: 146.999
 
 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.