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CHEMSTAR-ZINC01839339

 MMsINC code: MMs01079345
Type: Neutral
Formula: C24H21N3O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=S)NC(=O)c3ccc(cc3C)C)cc(C)c1O)cccc2
InChI:   InChI=1/C24H21N3O2S2/c1-13-8-9-17(14(2)10-13)22(29)27-24(30)25-16-11-15(3)21(28)18(12-16)23-26-19-6-4-5-7-20(19)31-23/h4-12,28H,1-3H3,(H2,25,27,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.583 g/mol  logS: -8.93549  SlogP: 5.72096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278104  Sterimol/B1: 2.59825  Sterimol/B2: 4.46471  Sterimol/B3: 6.35304
  Sterimol/B4: 7.52995  Sterimol/L: 20.2576 
 
 Surface and Volume Properties
  Accessible surface: 723.839  Positive charged surface: 414.337  Negative charged surface: 309.501  Volume: 409.375
  Hydrophobic surface: 582.258  Hydrophilic surface: 141.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.