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PUBCHEM-ZINC05077750

 MMsINC code: MMs03197864
Type: Neutral
Formula: C17H13N3O5S2
SMILES:   s1cccc1C(=O)Nc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)ccc1
InChI:   InChI=1/C17H13N3O5S2/c21-17(16-8-3-9-26-16)18-12-4-1-5-13(10-12)19-27(24,25)15-7-2-6-14(11-15)20(22)23/h1-11,19H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.439 g/mol  logS: -5.61361  SlogP: 3.7094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132574  Sterimol/B1: 2.24765  Sterimol/B2: 3.65851  Sterimol/B3: 5.22549
  Sterimol/B4: 10.036  Sterimol/L: 14.9296 
 
 Surface and Volume Properties
  Accessible surface: 600.287  Positive charged surface: 244.295  Negative charged surface: 355.993  Volume: 328.125
  Hydrophobic surface: 401.473  Hydrophilic surface: 198.814
 
 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.