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PUBCHEM-ZINC03907347

 MMsINC code: MMs03084168
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C16H18N2O4S/c1-12(2)11-13-3-9-16(10-4-13)23(21,22)17-14-5-7-15(8-6-14)18(19)20/h3-10,12,17H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -5.85653  SlogP: 3.59407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10578  Sterimol/B1: 3.20697  Sterimol/B2: 4.1388  Sterimol/B3: 4.59757
  Sterimol/B4: 6.8739  Sterimol/L: 15.3977 
 
 Surface and Volume Properties
  Accessible surface: 548.643  Positive charged surface: 286.906  Negative charged surface: 261.737  Volume: 300.5
  Hydrophobic surface: 347.141  Hydrophilic surface: 201.502
 
 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.