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ENAMINE-ZINC03588659

 MMsINC code: MMs01518536
Type: Neutral
Formula: C15H8ClFN2O4S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C(/S(=O)(=O)c1ccc(F)cc1)\C#N
InChI:   InChI=1/C15H8ClFN2O4S/c16-14-6-1-10(8-15(14)19(20)21)7-13(9-18)24(22,23)12-4-2-11(17)3-5-12/h1-8H/b13-7+

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Potential Energy
Epot(MMFF94)=82.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.756 g/mol  logS: -6.06171  SlogP: 3.72568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923422  Sterimol/B1: 3.57753  Sterimol/B2: 3.79118  Sterimol/B3: 4.78418
  Sterimol/B4: 5.47407  Sterimol/L: 15.9466 
 
 Surface and Volume Properties
  Accessible surface: 533.952  Positive charged surface: 172.252  Negative charged surface: 361.7  Volume: 285.125
  Hydrophobic surface: 356.801  Hydrophilic surface: 177.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.