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PUBCHEM-ZINC02824644

 MMsINC code: MMs02932759
Type: Neutral
Formula: C17H16N2O3S
SMILES:   S(CCNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C17H16N2O3S/c20-17(18-12-13-23-16-4-2-1-3-5-16)11-8-14-6-9-15(10-7-14)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-8+

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Potential Energy
Epot(MMFF94)=72.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -5.6428  SlogP: 3.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274642  Sterimol/B1: 2.37346  Sterimol/B2: 2.37672  Sterimol/B3: 3.10779
  Sterimol/B4: 6.03634  Sterimol/L: 21.4325 
 
 Surface and Volume Properties
  Accessible surface: 603.829  Positive charged surface: 284.846  Negative charged surface: 318.983  Volume: 303.75
  Hydrophobic surface: 436.622  Hydrophilic surface: 167.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.