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IBS-ZINC02228350

 MMsINC code: MMs01809392
Type: Neutral
Formula: C28H20ClN2O4S+
SMILES:   Clc1ccc(S(=O)(=O)NC2=C([n+]3cc(ccc3)Cc3ccccc3)C(=O)c3c(cccc3
)C2=O)cc1
InChI:   InChI=1/C28H19ClN2O4S/c29-21-12-14-22(15-13-21)36(34,35)30-25-26(28(33)24-11-5-4-10-23(24)27(25)32)31-16-6-9-20(18-31)17-19-7-2-1-3-8-19/h1-16,18H,17H2/p+1

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Potential Energy
Epot(MMFF94)=180.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.997 g/mol  logS: -7.35582  SlogP: 4.44457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784359  Sterimol/B1: 3.85076  Sterimol/B2: 5.58124  Sterimol/B3: 6.07433
  Sterimol/B4: 6.45649  Sterimol/L: 18.5312 
 
 Surface and Volume Properties
  Accessible surface: 734.84  Positive charged surface: 364.618  Negative charged surface: 370.222  Volume: 452.875
  Hydrophobic surface: 615.773  Hydrophilic surface: 119.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.