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CHEMBRIDGE-ZINC01114541

 MMsINC code: MMs00662890
Type: Neutral
Formula: C16H9ClFN3O3S
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1scc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C16H9ClFN3O3S/c17-10-3-6-12(14(7-10)21(23)24)15(22)20-16-19-13(8-25-16)9-1-4-11(18)5-2-9/h1-8H,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.783 g/mol  logS: -7.04092  SlogP: 4.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291005  Sterimol/B1: 2.99014  Sterimol/B2: 2.99175  Sterimol/B3: 3.6217
  Sterimol/B4: 5.61888  Sterimol/L: 18.6511 
 
 Surface and Volume Properties
  Accessible surface: 569.026  Positive charged surface: 214.315  Negative charged surface: 354.711  Volume: 298
  Hydrophobic surface: 448.979  Hydrophilic surface: 120.047
 
 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.