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COMGENEX-ZINC04876204

 MMsINC code: MMs01165433
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1cc(C)c(cc1)C)C(OCC)=O
InChI:   InChI=1/C19H25N3O3S/c1-5-9-22(11-17-21-16(12-26-17)18(23)25-6-2)19(24)20-15-8-7-13(3)14(4)10-15/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=63.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.13023  SlogP: 4.64714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481286  Sterimol/B1: 2.1427  Sterimol/B2: 2.89692  Sterimol/B3: 3.91804
  Sterimol/B4: 11.5888  Sterimol/L: 15.6248 
 
 Surface and Volume Properties
  Accessible surface: 682.312  Positive charged surface: 432.22  Negative charged surface: 250.092  Volume: 364.375
  Hydrophobic surface: 556.999  Hydrophilic surface: 125.313
 
 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.