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IBS-ZINC04688292

 MMsINC code: MMs01888835
Type: Neutral
Formula: C11H15F3N4O4S
SMILES:   S(=O)(=O)(N(C)C)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C11H15F3N4O4S/c1-17(2)23(21,22)16-6-5-15-9-4-3-8(11(12,13)14)7-10(9)18(19)20/h3-4,7,15-16H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.325 g/mol  logS: -2.60945  SlogP: 1.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399354  Sterimol/B1: 2.32256  Sterimol/B2: 3.59603  Sterimol/B3: 5.28122
  Sterimol/B4: 5.7569  Sterimol/L: 16.3413 
 
 Surface and Volume Properties
  Accessible surface: 552.667  Positive charged surface: 274.674  Negative charged surface: 277.994  Volume: 273.5
  Hydrophobic surface: 282.365  Hydrophilic surface: 270.302
 
 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.