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ENAMINE-ZINC05017454

 MMsINC code: MMs01575218
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CC(CC(C3)C)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C22H25N3O2S/c1-14-9-15(2)11-24(10-14)18(26)12-25-13-23-21-20(22(25)27)19(16(3)28-21)17-7-5-4-6-8-17/h4-8,13-15H,9-12H2,1-3H3/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.91079  SlogP: 4.34362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100698  Sterimol/B1: 3.61256  Sterimol/B2: 4.81687  Sterimol/B3: 4.88823
  Sterimol/B4: 6.89224  Sterimol/L: 16.3256 
 
 Surface and Volume Properties
  Accessible surface: 650.727  Positive charged surface: 419.041  Negative charged surface: 231.686  Volume: 382
  Hydrophobic surface: 534.419  Hydrophilic surface: 116.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.