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MAYBRIDGE-ZINC00100741

 MMsINC code: MMs02131727
Type: Neutral
Formula: C14H12ClFN2O2S
SMILES:   Clc1cccc(F)c1C(Sc1ccccc1N)C[N+](=O)[O-]
InChI:   InChI=1/C14H12ClFN2O2S/c15-9-4-3-5-10(16)14(9)13(8-18(19)20)21-12-7-2-1-6-11(12)17/h1-7,13H,8,17H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=88.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.779 g/mol  logS: -5.68504  SlogP: 4.2669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263213  Sterimol/B1: 2.97166  Sterimol/B2: 3.92076  Sterimol/B3: 5.24191
  Sterimol/B4: 7.50732  Sterimol/L: 11.501 
 
 Surface and Volume Properties
  Accessible surface: 495.988  Positive charged surface: 218.723  Negative charged surface: 277.265  Volume: 269.5
  Hydrophobic surface: 354.494  Hydrophilic surface: 141.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.