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ASINEX-ZINC00917464

 MMsINC code: MMs00219284
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H20N4O4S/c1-4-26-17(25)14-9-20-18(22-15(14)19)27-11(3)16(24)21-13-7-5-12(6-8-13)10(2)23/h5-9,11H,4H2,1-3H3,(H,21,24)(H2,19,20,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -5.28787  SlogP: 2.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224986  Sterimol/B1: 2.14202  Sterimol/B2: 3.50512  Sterimol/B3: 3.56261
  Sterimol/B4: 7.87186  Sterimol/L: 22.1864 
 
 Surface and Volume Properties
  Accessible surface: 674.337  Positive charged surface: 428.254  Negative charged surface: 246.083  Volume: 352.875
  Hydrophobic surface: 402.242  Hydrophilic surface: 272.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.