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ENAMINE-ZINC04924848

 MMsINC code: MMs01564941
Type: Tautomer
Formula: C20H26N4O3S
SMILES:   s1cc(nc1NC(=O)CN1CCN(CC1)Cc1ccccc1)CC(OCC)=O
InChI:   InChI=1/C20H26N4O3S/c1-2-27-19(26)12-17-15-28-20(21-17)22-18(25)14-24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -3.69419  SlogP: 2.27137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240193  Sterimol/B1: 3.42506  Sterimol/B2: 3.77968  Sterimol/B3: 4.4955
  Sterimol/B4: 5.51728  Sterimol/L: 22.6107 
 
 Surface and Volume Properties
  Accessible surface: 718.238  Positive charged surface: 508.402  Negative charged surface: 209.837  Volume: 385.25
  Hydrophobic surface: 587.094  Hydrophilic surface: 131.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01564940
ENAMINE-ZINC04924848