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CHEMDIV-ZINC05085647

 MMsINC code: MMs00988771
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O3S/c1-24-18-9-12-29-20(18)13-19(24)22(27)25-10-7-16(8-11-25)21(26)23-14-15-3-5-17(28-2)6-4-15/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=92.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -3.68411  SlogP: 4.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319567  Sterimol/B1: 3.02862  Sterimol/B2: 3.97949  Sterimol/B3: 5.55764
  Sterimol/B4: 6.85559  Sterimol/L: 18.8198 
 
 Surface and Volume Properties
  Accessible surface: 693.521  Positive charged surface: 458.588  Negative charged surface: 234.933  Volume: 389.75
  Hydrophobic surface: 609.501  Hydrophilic surface: 84.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.