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ASINEX-ZINC04848412

 MMsINC code: MMs00378796
Type: Neutral
Formula: C19H28N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCC1OCCC1)C1CCCC1
InChI:   InChI=1/C19H28N4O4S/c24-16(22-19-20-9-11-28-19)7-8-18(26)23(14-4-1-2-5-14)13-17(25)21-12-15-6-3-10-27-15/h9,11,14-15H,1-8,10,12-13H2,(H,21,25)(H,20,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.523 g/mol  logS: -2.71227  SlogP: 1.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505871  Sterimol/B1: 2.39781  Sterimol/B2: 4.19896  Sterimol/B3: 5.12081
  Sterimol/B4: 7.09106  Sterimol/L: 21.5443 
 
 Surface and Volume Properties
  Accessible surface: 709.413  Positive charged surface: 508.464  Negative charged surface: 200.949  Volume: 382.75
  Hydrophobic surface: 571.527  Hydrophilic surface: 137.886
 
 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.