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MAYBRIDGE-ZINC02151116

 MMsINC code: MMs02158751
Type: Neutral
Formula: C14H8ClF4NO2S
SMILES:   Clc1cccc(F)c1CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H8ClF4NO2S/c15-10-2-1-3-11(16)9(10)7-23-13-5-4-8(14(17,18)19)6-12(13)20(21)22/h1-6H,7H2

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Potential Energy
Epot(MMFF94)=90.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.734 g/mol  logS: -7.05023  SlogP: 6.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711934  Sterimol/B1: 3.86931  Sterimol/B2: 4.01108  Sterimol/B3: 4.74012
  Sterimol/B4: 5.30709  Sterimol/L: 15.5649 
 
 Surface and Volume Properties
  Accessible surface: 519.698  Positive charged surface: 153.391  Negative charged surface: 366.307  Volume: 267.125
  Hydrophobic surface: 328.104  Hydrophilic surface: 191.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.