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NIH-ZINC00251599

 MMsINC code: MMs02520821
Type: Neutral
Formula: C16H27N3OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)CCC)C
InChI:   InChI=1/C16H27N3OS/c1-4-6-15(20)17-13(2)16(14-7-5-12-21-14)19-10-8-18(3)9-11-19/h5,7,12-13,16H,4,6,8-11H2,1-3H3,(H,17,20)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.478 g/mol  logS: -2.33386  SlogP: 2.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686039  Sterimol/B1: 2.95163  Sterimol/B2: 3.44696  Sterimol/B3: 4.13664
  Sterimol/B4: 7.46282  Sterimol/L: 16.9736 
 
 Surface and Volume Properties
  Accessible surface: 577.444  Positive charged surface: 433.569  Negative charged surface: 143.875  Volume: 319.375
  Hydrophobic surface: 507.459  Hydrophilic surface: 69.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02520822
NIH-ZINC00251599