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PUBCHEM-ZINC00120544

 MMsINC code: MMs02633830
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C16H14N2O4S/c19-14-7-6-12(8-13(14)18(21)22)16-17(15(20)10-23-16)9-11-4-2-1-3-5-11/h1-8,16,19H,9-10H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.64265  SlogP: 3.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14779  Sterimol/B1: 2.54965  Sterimol/B2: 3.5044  Sterimol/B3: 3.97094
  Sterimol/B4: 8.37941  Sterimol/L: 13.6779 
 
 Surface and Volume Properties
  Accessible surface: 523.158  Positive charged surface: 260.836  Negative charged surface: 262.322  Volume: 288.25
  Hydrophobic surface: 331.41  Hydrophilic surface: 191.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.