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ENAMINE-ZINC04503592

 MMsINC code: MMs01543811
Type: Neutral
Formula: C20H24N4O4S
SMILES:   s1cc(nc1NCC=C)C(OC(C(=O)Nc1ccc(N2CCOCC2)cc1)C)=O
InChI:   InChI=1/C20H24N4O4S/c1-3-8-21-20-23-17(13-29-20)19(26)28-14(2)18(25)22-15-4-6-16(7-5-15)24-9-11-27-12-10-24/h3-7,13-14H,1,8-12H2,2H3,(H,21,23)(H,22,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -4.22612  SlogP: 2.7616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334975  Sterimol/B1: 2.14542  Sterimol/B2: 2.34884  Sterimol/B3: 4.75631
  Sterimol/B4: 9.53779  Sterimol/L: 21.24 
 
 Surface and Volume Properties
  Accessible surface: 731.016  Positive charged surface: 467.577  Negative charged surface: 263.439  Volume: 388
  Hydrophobic surface: 506.325  Hydrophilic surface: 224.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.