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CHEMBLOCK-ZINC04182962

 MMsINC code: MMs00545679
Type: Neutral
Formula: C17H18F3N3O4S
SMILES:   S(=O)(=O)(NCCCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccccc1
InChI:   InChI=1/C17H18F3N3O4S/c18-17(19,20)13-8-9-15(16(12-13)23(24)25)21-10-4-5-11-22-28(26,27)14-6-2-1-3-7-14/h1-3,6-9,12,21-22H,4-5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.408 g/mol  logS: -5.06398  SlogP: 4.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036189  Sterimol/B1: 2.89345  Sterimol/B2: 3.43096  Sterimol/B3: 5.30776
  Sterimol/B4: 6.42208  Sterimol/L: 19.2533 
 
 Surface and Volume Properties
  Accessible surface: 654.671  Positive charged surface: 289.363  Negative charged surface: 365.308  Volume: 342
  Hydrophobic surface: 381.981  Hydrophilic surface: 272.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.