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ASINEX-ZINC04551519

 MMsINC code: MMs00351579
Type: Neutral
Formula: C11H14F3N3O4S
SMILES:   S(=O)(=O)(NCCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
InChI:   InChI=1/C11H14F3N3O4S/c1-22(20,21)16-6-2-5-15-9-4-3-8(11(12,13)14)7-10(9)17(18)19/h3-4,7,15-16H,2,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=58.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.31 g/mol  logS: -3.03835  SlogP: 2.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256692  Sterimol/B1: 2.50055  Sterimol/B2: 2.97034  Sterimol/B3: 4.26452
  Sterimol/B4: 6.37846  Sterimol/L: 16.4968 
 
 Surface and Volume Properties
  Accessible surface: 539.644  Positive charged surface: 225.628  Negative charged surface: 314.016  Volume: 261.75
  Hydrophobic surface: 255.062  Hydrophilic surface: 284.582
 
 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.