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ENAMINE-ZINC03349181

 MMsINC code: MMs01388426
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c2c(nc1SCCCC(=O)NNC(=O)c1cc(N(C)C)ccc1)cccc2
InChI:   InChI=1/C20H22N4O2S2/c1-24(2)15-8-5-7-14(13-15)19(26)23-22-18(25)11-6-12-27-20-21-16-9-3-4-10-17(16)28-20/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -5.92919  SlogP: 3.6958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00325579  Sterimol/B1: 2.37336  Sterimol/B2: 2.51276  Sterimol/B3: 4.14015
  Sterimol/B4: 4.97173  Sterimol/L: 25.4553 
 
 Surface and Volume Properties
  Accessible surface: 727.05  Positive charged surface: 443.257  Negative charged surface: 283.793  Volume: 386.125
  Hydrophobic surface: 551.05  Hydrophilic surface: 176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.