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CHEMBRIDGE-ZINC01140207

 MMsINC code: MMs00669540
Type: Neutral
Formula: C16H8ClF2N3O3S
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1scc(n1)-c1ccc(F)cc1F
InChI:   InChI=1/C16H8ClF2N3O3S/c17-8-1-3-11(14(5-8)22(24)25)15(23)21-16-20-13(7-26-16)10-4-2-9(18)6-12(10)19/h1-7H,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.773 g/mol  logS: -7.3359  SlogP: 4.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293229  Sterimol/B1: 2.48581  Sterimol/B2: 2.76296  Sterimol/B3: 3.8467
  Sterimol/B4: 6.13448  Sterimol/L: 18.651 
 
 Surface and Volume Properties
  Accessible surface: 571.458  Positive charged surface: 209.15  Negative charged surface: 362.308  Volume: 300.25
  Hydrophobic surface: 451.103  Hydrophilic surface: 120.355
 
 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.