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CHEMDIV-ZINC04659402

 MMsINC code: MMs00939864
Type: Neutral
Formula: C25H30N2OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C25H30N2OS/c1-3-21-12-8-9-15-27(21)25(28)18-29-24-17-26(23-14-7-6-13-22(23)24)16-20-11-5-4-10-19(20)2/h4-7,10-11,13-14,17,21H,3,8-9,12,15-16,18H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.594 g/mol  logS: -6.18172  SlogP: 6.14762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543208  Sterimol/B1: 2.96508  Sterimol/B2: 4.75582  Sterimol/B3: 5.13045
  Sterimol/B4: 6.91882  Sterimol/L: 17.8586 
 
 Surface and Volume Properties
  Accessible surface: 701.009  Positive charged surface: 448.715  Negative charged surface: 246.047  Volume: 417
  Hydrophobic surface: 611.995  Hydrophilic surface: 89.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.