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COMGENEX-ZINC05095949

 MMsINC code: MMs01174102
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CCCOC)C
InChI:   InChI=1/C19H25N3O3S/c1-15-14-26-19(20-15)21-17(23)13-22(11-6-12-25-2)18(24)10-9-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=65.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.49401  SlogP: 2.88789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669584  Sterimol/B1: 3.56556  Sterimol/B2: 4.09749  Sterimol/B3: 4.5939
  Sterimol/B4: 8.56148  Sterimol/L: 19.0801 
 
 Surface and Volume Properties
  Accessible surface: 702.952  Positive charged surface: 462.986  Negative charged surface: 239.966  Volume: 366.75
  Hydrophobic surface: 595.398  Hydrophilic surface: 107.554
 
 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.