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ENAMINE-ZINC04501051

 MMsINC code: MMs01543518
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N(Cc1ccccc1)C(C)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C21H24N4OS/c1-16(2)24(13-18-10-5-4-6-11-18)20(26)14-27-21-23-22-15-25(21)19-12-8-7-9-17(19)3/h4-12,15-16H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.97376  SlogP: 4.37142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805055  Sterimol/B1: 2.23678  Sterimol/B2: 4.25977  Sterimol/B3: 5.37176
  Sterimol/B4: 7.00767  Sterimol/L: 16.6323 
 
 Surface and Volume Properties
  Accessible surface: 650.133  Positive charged surface: 382.788  Negative charged surface: 267.345  Volume: 374.875
  Hydrophobic surface: 529.374  Hydrophilic surface: 120.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.