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COMGENEX-ZINC04406761

 MMsINC code: MMs01136570
Type: Neutral
Formula: C19H25N3O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)Nc1cc(ccc1)CC)C(OC)=O
InChI:   InChI=1/C19H25N3O4S/c1-4-14-7-5-8-15(11-14)20-19(24)22(9-6-10-25-2)12-17-21-16(13-27-17)18(23)26-3/h5,7-8,11,13H,4,6,9-10,12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=61.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -3.65975  SlogP: 3.82907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100291  Sterimol/B1: 2.93708  Sterimol/B2: 4.04537  Sterimol/B3: 5.98391
  Sterimol/B4: 10.7499  Sterimol/L: 17.5645 
 
 Surface and Volume Properties
  Accessible surface: 704.651  Positive charged surface: 503.588  Negative charged surface: 201.063  Volume: 375.875
  Hydrophobic surface: 598.137  Hydrophilic surface: 106.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.