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ASINEX-ZINC04663129

 MMsINC code: MMs00358369
Type: Neutral
Formula: C12H16F3N3O4S
SMILES:   S(=O)(=O)(NCCCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
InChI:   InChI=1/C12H16F3N3O4S/c1-23(21,22)17-7-3-2-6-16-10-5-4-9(12(13,14)15)8-11(10)18(19)20/h4-5,8,16-17H,2-3,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.337 g/mol  logS: -3.24012  SlogP: 2.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219911  Sterimol/B1: 2.49687  Sterimol/B2: 4.2916  Sterimol/B3: 4.57812
  Sterimol/B4: 4.6705  Sterimol/L: 18.1431 
 
 Surface and Volume Properties
  Accessible surface: 566.92  Positive charged surface: 252.508  Negative charged surface: 314.412  Volume: 279
  Hydrophobic surface: 284.138  Hydrophilic surface: 282.782
 
 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.