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CHEMSTAR-ZINC04065380

 MMsINC code: MMs01093898
Type: Neutral
Formula: C23H22BrN3OS2
SMILES:   Brc1ccc(\N=C/2\S\C(=C/3\Sc4c(N\3C)cccc4)\C(=O)N\2C2CCCCC2)cc
1
InChI:   InChI=1/C23H22BrN3OS2/c1-26-18-9-5-6-10-19(18)29-22(26)20-21(28)27(17-7-3-2-4-8-17)23(30-20)25-16-13-11-15(24)12-14-16/h5-6,9-14,17H,2-4,7-8H2,1H3/b22-20-,25-23-

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Potential Energy
Epot(MMFF94)=120.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.485 g/mol  logS: -8.11472  SlogP: 6.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673392  Sterimol/B1: 2.77853  Sterimol/B2: 4.55176  Sterimol/B3: 5.90406
  Sterimol/B4: 9.90134  Sterimol/L: 16.8709 
 
 Surface and Volume Properties
  Accessible surface: 708.673  Positive charged surface: 388.105  Negative charged surface: 320.568  Volume: 420.875
  Hydrophobic surface: 628.31  Hydrophilic surface: 80.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.