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IBS-ZINC00552924

 MMsINC code: MMs01754648
Type: Neutral
Formula: C16H11N3O4S
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1Nc1ccc(O)cc1
InChI:   InChI=1/C16H11N3O4S/c20-13-7-3-11(4-8-13)17-16-18-15(21)14(24-16)9-10-1-5-12(6-2-10)19(22)23/h1-9,20H,(H,17,18,21)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -5.43757  SlogP: 3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00841174  Sterimol/B1: 2.31334  Sterimol/B2: 2.93705  Sterimol/B3: 4.07654
  Sterimol/B4: 5.2268  Sterimol/L: 19.0356 
 
 Surface and Volume Properties
  Accessible surface: 557.896  Positive charged surface: 254.632  Negative charged surface: 303.264  Volume: 288.875
  Hydrophobic surface: 312.189  Hydrophilic surface: 245.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.