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CHEMBLOCK-ZINC04575586

 MMsINC code: MMs00557928
Type: Neutral
Formula: C17H18F3N3O4S
SMILES:   S(=O)(=O)(NCCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C17H18F3N3O4S/c1-12-3-6-14(7-4-12)28(26,27)22-10-2-9-21-15-8-5-13(17(18,19)20)11-16(15)23(24)25/h3-8,11,21-22H,2,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.408 g/mol  logS: -5.33613  SlogP: 4.01402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421976  Sterimol/B1: 2.36718  Sterimol/B2: 2.80804  Sterimol/B3: 5.1757
  Sterimol/B4: 7.8516  Sterimol/L: 18.456 
 
 Surface and Volume Properties
  Accessible surface: 647.533  Positive charged surface: 285.272  Negative charged surface: 362.262  Volume: 339.875
  Hydrophobic surface: 377.703  Hydrophilic surface: 269.83
 
 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.