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ASINEX-ZINC04399764

 MMsINC code: MMs00332790
Type: Neutral
Formula: C19H30N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NCCC(C)C
InChI:   InChI=1/C19H30N4O4S/c1-14(2)7-8-20-17(25)13-23(12-15-4-3-10-27-15)18(26)6-5-16(24)22-19-21-9-11-28-19/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,20,25)(H,21,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -3.31577  SlogP: 2.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047825  Sterimol/B1: 3.2041  Sterimol/B2: 3.31281  Sterimol/B3: 4.16405
  Sterimol/B4: 9.59525  Sterimol/L: 21.3853 
 
 Surface and Volume Properties
  Accessible surface: 737.73  Positive charged surface: 535.754  Negative charged surface: 201.976  Volume: 392.25
  Hydrophobic surface: 547.56  Hydrophilic surface: 190.17
 
 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.