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CHEMDIV-ZINC04960040

 MMsINC code: MMs00973882
Type: Neutral
Formula: C19H33N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)NCCN(C)C)C
InChI:   InChI=1/C19H33N5O2S/c1-5-23-10-12-24(13-11-23)17(16-7-6-14-27-16)15(2)21-19(26)18(25)20-8-9-22(3)4/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,20,25)(H,21,26)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.572 g/mol  logS: -2.00718  SlogP: 0.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325838  Sterimol/B1: 2.11687  Sterimol/B2: 2.97596  Sterimol/B3: 4.28421
  Sterimol/B4: 9.7386  Sterimol/L: 21.0289 
 
 Surface and Volume Properties
  Accessible surface: 696.09  Positive charged surface: 535.619  Negative charged surface: 160.471  Volume: 400.75
  Hydrophobic surface: 570.332  Hydrophilic surface: 125.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973883
CHEMDIV-ZINC04960040