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ENAMINE-ZINC06087627

 MMsINC code: MMs01655861
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC(CCc1ccccc1)C)C2=O
InChI:   InChI=1/C22H25N3O2S/c1-15(11-12-16-7-3-2-4-8-16)24-19(26)13-25-14-23-21-20(22(25)27)17-9-5-6-10-18(17)28-21/h2-4,7-8,14-15H,5-6,9-13H2,1H3,(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.56648  SlogP: 3.87991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380445  Sterimol/B1: 2.12163  Sterimol/B2: 3.29471  Sterimol/B3: 4.19533
  Sterimol/B4: 7.46531  Sterimol/L: 21.4413 
 
 Surface and Volume Properties
  Accessible surface: 684.557  Positive charged surface: 448.581  Negative charged surface: 235.977  Volume: 381.875
  Hydrophobic surface: 568.227  Hydrophilic surface: 116.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.