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CHEMBRIDGE-ZINC01135716

 MMsINC code: MMs00668466
Type: Neutral
Formula: C17H11ClFN3O3S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1sc(C)c(n1)-c1ccc(F)cc1
InChI:   InChI=1/C17H11ClFN3O3S/c1-9-15(10-2-4-11(19)5-3-10)20-17(26-9)21-16(23)13-7-6-12(22(24)25)8-14(13)18/h2-8H,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.81 g/mol  logS: -7.35431  SlogP: 5.07152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103921  Sterimol/B1: 2.38835  Sterimol/B2: 2.40116  Sterimol/B3: 3.06888
  Sterimol/B4: 7.41012  Sterimol/L: 19.063 
 
 Surface and Volume Properties
  Accessible surface: 587.198  Positive charged surface: 233.602  Negative charged surface: 353.596  Volume: 314.875
  Hydrophobic surface: 455.315  Hydrophilic surface: 131.883
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.