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CHEMBLOCK-ZINC04182845

 MMsINC code: MMs00545671
Type: Neutral
Formula: C14H12F3N3O3S
SMILES:   s1cccc1C(=O)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H12F3N3O3S/c15-14(16,17)9-3-4-10(11(8-9)20(22)23)18-5-6-19-13(21)12-2-1-7-24-12/h1-4,7-8,18H,5-6H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.328 g/mol  logS: -4.77526  SlogP: 3.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910708  Sterimol/B1: 2.58617  Sterimol/B2: 2.68591  Sterimol/B3: 3.8255
  Sterimol/B4: 5.67307  Sterimol/L: 18.2118 
 
 Surface and Volume Properties
  Accessible surface: 564.535  Positive charged surface: 213.377  Negative charged surface: 351.157  Volume: 283.125
  Hydrophobic surface: 330.181  Hydrophilic surface: 234.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.