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PUBCHEM-ZINC05810288

 MMsINC code: MMs03394394
Type: Neutral
Formula: C17H13N3O4S
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1N(C)c1ccc(O)cc1
InChI:   InChI=1/C17H13N3O4S/c1-19(12-6-8-14(21)9-7-12)17-18-16(22)15(25-17)10-11-2-4-13(5-3-11)20(23)24/h2-10,21H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.374 g/mol  logS: -5.33158  SlogP: 3.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490767  Sterimol/B1: 2.23485  Sterimol/B2: 3.31662  Sterimol/B3: 3.78645
  Sterimol/B4: 7.66282  Sterimol/L: 17.4472 
 
 Surface and Volume Properties
  Accessible surface: 583.616  Positive charged surface: 301.43  Negative charged surface: 282.186  Volume: 306.75
  Hydrophobic surface: 371.469  Hydrophilic surface: 212.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.