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IBS-ZINC02406971

 MMsINC code: MMs01853910
Type: Neutral
Formula: C21H15Cl3N4O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1nc2c(nc1NCc1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C21H15Cl3N4O2S/c22-14-7-5-13(6-8-14)12-25-20-21(27-18-4-2-1-3-17(18)26-20)28-31(29,30)19-11-15(23)9-10-16(19)24/h1-11H,12H2,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=77.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.802 g/mol  logS: -6.73567  SlogP: 6.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108311  Sterimol/B1: 2.45321  Sterimol/B2: 3.1163  Sterimol/B3: 5.38797
  Sterimol/B4: 10.1123  Sterimol/L: 18.3907 
 
 Surface and Volume Properties
  Accessible surface: 704.157  Positive charged surface: 290.231  Negative charged surface: 413.926  Volume: 400.625
  Hydrophobic surface: 593.407  Hydrophilic surface: 110.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.