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PUBCHEM-ZINC06522076

 MMsINC code: MMs03780459
Type: Neutral
Formula: C24H21N3OS
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nc2c(nc1-c1ccccc1)cccc2
InChI:   InChI=1/C24H21N3OS/c1-17(18-10-4-2-5-11-18)25-22(28)16-29-24-23(19-12-6-3-7-13-19)26-20-14-8-9-15-21(20)27-24/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=137.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -6.6796  SlogP: 5.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389557  Sterimol/B1: 2.12331  Sterimol/B2: 5.33976  Sterimol/B3: 5.36387
  Sterimol/B4: 8.72913  Sterimol/L: 17.5776 
 
 Surface and Volume Properties
  Accessible surface: 709.778  Positive charged surface: 403.193  Negative charged surface: 302.961  Volume: 387.5
  Hydrophobic surface: 596.871  Hydrophilic surface: 112.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.