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PUBCHEM-ZINC00483572

 MMsINC code: MMs02691020
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)c1C(OC)=O
InChI:   InChI=1/C14H12N2O5S/c1-8-7-9(3-4-11(8)16(19)20)13(17)15-10-5-6-22-12(10)14(18)21-2/h3-7H,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.49397  SlogP: 3.00362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856289  Sterimol/B1: 2.29646  Sterimol/B2: 2.51409  Sterimol/B3: 4.81509
  Sterimol/B4: 5.73189  Sterimol/L: 15.5547 
 
 Surface and Volume Properties
  Accessible surface: 523.994  Positive charged surface: 259.006  Negative charged surface: 264.988  Volume: 268.5
  Hydrophobic surface: 387.197  Hydrophilic surface: 136.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.