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CHEMBRIDGE-ZINC01200653

 MMsINC code: MMs00686548
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)c1C(OC)=O
InChI:   InChI=1/C14H12N2O5S/c1-8-3-4-9(7-11(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)=89.4807 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: 0.00870307  Sterimol/B1: 2.3277  Sterimol/B2: 2.59096  Sterimol/B3: 2.9349
  Sterimol/B4: 7.35687  Sterimol/L: 15.4653 
 
 Surface and Volume Properties
  Accessible surface: 528.563  Positive charged surface: 260.283  Negative charged surface: 268.28  Volume: 267.125
  Hydrophobic surface: 390.802  Hydrophilic surface: 137.761
 
 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.