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ENAMINE-ZINC04997433

 MMsINC code: MMs01573872
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1c(nnc1SCC(=O)N(Cc1ccc(cc1)C)C)NCc1ccccc1
InChI:   InChI=1/C20H22N4OS2/c1-15-8-10-17(11-9-15)13-24(2)18(25)14-26-20-23-22-19(27-20)21-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -6.81899  SlogP: 4.74212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318168  Sterimol/B1: 2.25162  Sterimol/B2: 3.30829  Sterimol/B3: 4.61239
  Sterimol/B4: 7.5283  Sterimol/L: 22.8938 
 
 Surface and Volume Properties
  Accessible surface: 714.054  Positive charged surface: 411.253  Negative charged surface: 302.801  Volume: 380
  Hydrophobic surface: 570.007  Hydrophilic surface: 144.047
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.