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PUBCHEM-ZINC00511769

 MMsINC code: MMs02696229
Type: Neutral
Formula: C14H12N2O3S
SMILES:   s1cccc1\C=C\C(=O)Nc1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C14H12N2O3S/c1-10-12(5-2-6-13(10)16(18)19)15-14(17)8-7-11-4-3-9-20-11/h2-9H,1H3,(H,15,17)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -4.61806  SlogP: 3.61662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110725  Sterimol/B1: 1.97597  Sterimol/B2: 2.51275  Sterimol/B3: 2.86347
  Sterimol/B4: 6.7626  Sterimol/L: 17.1304 
 
 Surface and Volume Properties
  Accessible surface: 499.823  Positive charged surface: 208.626  Negative charged surface: 291.197  Volume: 256
  Hydrophobic surface: 390.89  Hydrophilic surface: 108.933
 
 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.