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CHEMDIV-ZINC06938162

 MMsINC code: MMs01065348
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C21H21N3OS/c1-13-10-14(2)18(15(3)11-13)23-20(25)17-12-22-21(26-4)24-19(17)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -7.07091  SlogP: 5.04306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960601  Sterimol/B1: 3.68683  Sterimol/B2: 4.38652  Sterimol/B3: 4.91009
  Sterimol/B4: 7.38359  Sterimol/L: 16.774 
 
 Surface and Volume Properties
  Accessible surface: 625.073  Positive charged surface: 364.912  Negative charged surface: 258.418  Volume: 358.75
  Hydrophobic surface: 539.756  Hydrophilic surface: 85.317
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.