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CHEMDIV-ZINC04101745

 MMsINC code: MMs00926359
Type: Neutral
Formula: C19H35N3O3S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCN1CCOCC1)C
InChI:   InChI=1/C19H35N3O3S/c1-15-3-5-16(6-4-15)18(23)21-17(7-14-26-2)19(24)20-8-9-22-10-12-25-13-11-22/h15-17H,3-14H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.573 g/mol  logS: -3.68844  SlogP: 1.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361101  Sterimol/B1: 2.53132  Sterimol/B2: 3.14115  Sterimol/B3: 4.57513
  Sterimol/B4: 9.50361  Sterimol/L: 20.7598 
 
 Surface and Volume Properties
  Accessible surface: 709.591  Positive charged surface: 550.557  Negative charged surface: 159.033  Volume: 387.75
  Hydrophobic surface: 568.682  Hydrophilic surface: 140.909
 
 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


MMs00926360
CHEMDIV-ZINC04101745