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PUBCHEM-ZINC04408828

 MMsINC code: MMs03119811
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S(=O)(=O)(C([N+](=O)[O-])C1NCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C16H16N2O4S/c19-18(20)16(23(21,22)13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9,15-17H,10-11H2/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=62.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.88572  SlogP: 2.04557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109938  Sterimol/B1: 3.13144  Sterimol/B2: 4.45272  Sterimol/B3: 4.7715
  Sterimol/B4: 5.25013  Sterimol/L: 13.8526 
 
 Surface and Volume Properties
  Accessible surface: 509.044  Positive charged surface: 261.918  Negative charged surface: 247.126  Volume: 287.5
  Hydrophobic surface: 406.598  Hydrophilic surface: 102.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.