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ASINEX-ZINC01356420

 MMsINC code: MMs00244502
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c(nnc1N(C(=O)Cc1sccc1)CCC)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25N3OS2/c1-5-12-24(18(25)14-17-7-6-13-26-17)20-23-22-19(27-20)15-8-10-16(11-9-15)21(2,3)4/h6-11,13H,5,12,14H2,1-4H3

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Potential Energy
Epot(MMFF94)=96.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -8.28945  SlogP: 5.54977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321852  Sterimol/B1: 2.18842  Sterimol/B2: 3.36949  Sterimol/B3: 4.01336
  Sterimol/B4: 10.5032  Sterimol/L: 17.8456 
 
 Surface and Volume Properties
  Accessible surface: 690.725  Positive charged surface: 389.237  Negative charged surface: 301.488  Volume: 384.125
  Hydrophobic surface: 553.827  Hydrophilic surface: 136.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.