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IBS-ZINC01836415

 MMsINC code: MMs01778523
Type: Neutral
Formula: C23H18Cl2N4OS
SMILES:   Clc1cc(ccc1Cl)\C=N\NC(=O)CSc1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C23H18Cl2N4OS/c24-18-11-10-17(12-19(18)25)13-26-28-22(30)15-31-23-27-20-8-4-5-9-21(20)29(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30)/b26-13+

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Potential Energy
Epot(MMFF94)=100.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.396 g/mol  logS: -8.73792  SlogP: 5.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269837  Sterimol/B1: 2.23421  Sterimol/B2: 2.2366  Sterimol/B3: 5.09551
  Sterimol/B4: 9.95429  Sterimol/L: 21.5514 
 
 Surface and Volume Properties
  Accessible surface: 749.966  Positive charged surface: 364.339  Negative charged surface: 385.627  Volume: 418.875
  Hydrophobic surface: 617.554  Hydrophilic surface: 132.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.