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CHEMBRIDGE-ZINC00437307

 MMsINC code: MMs00614816
Type: Neutral
Formula: C17H12N2O3S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12N2O3S/c20-17(16-2-1-11-23-16)18-14-7-3-12(4-8-14)13-5-9-15(10-6-13)19(21)22/h1-11H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -6.37815  SlogP: 4.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667322  Sterimol/B1: 2.36589  Sterimol/B2: 3.09338  Sterimol/B3: 3.14927
  Sterimol/B4: 4.8052  Sterimol/L: 19.4094 
 
 Surface and Volume Properties
  Accessible surface: 553.718  Positive charged surface: 209.1  Negative charged surface: 333.157  Volume: 287.25
  Hydrophobic surface: 430.606  Hydrophilic surface: 123.112
 
 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.