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ENAMINE-ZINC03211836

 MMsINC code: MMs01307934
Type: Neutral
Formula: C26H20Cl3N3O3S
SMILES:   Clc1c(ccc(Cl)c1Cl)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)N2
CCCC2)cc1
InChI:   InChI=1/C26H20Cl3N3O3S/c27-21-12-11-19(24(28)25(21)29)23-15-20(18-5-1-2-6-22(18)31-23)26(33)30-16-7-9-17(10-8-16)36(34,35)32-13-3-4-14-32/h1-2,5-12,15H,3-4,13-14H2,(H,30,33)

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Potential Energy
Epot(MMFF94)=120.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.889 g/mol  logS: -9.0074  SlogP: 6.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580381  Sterimol/B1: 2.49313  Sterimol/B2: 4.39608  Sterimol/B3: 4.53787
  Sterimol/B4: 12.3638  Sterimol/L: 19.4877 
 
 Surface and Volume Properties
  Accessible surface: 792.8  Positive charged surface: 370.104  Negative charged surface: 414.168  Volume: 470.5
  Hydrophobic surface: 691.653  Hydrophilic surface: 101.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.