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COMGENEX-ZINC04588546

 MMsINC code: MMs01149753
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H25N3O3S/c1-4-25-18(23)16-13-26-17(21-16)12-22(11-10-14(2)3)19(24)20-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=58.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.21283  SlogP: 4.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476978  Sterimol/B1: 3.09402  Sterimol/B2: 3.59978  Sterimol/B3: 6.12038
  Sterimol/B4: 7.87175  Sterimol/L: 17.4541 
 
 Surface and Volume Properties
  Accessible surface: 682.139  Positive charged surface: 424.017  Negative charged surface: 258.122  Volume: 367.875
  Hydrophobic surface: 536.763  Hydrophilic surface: 145.376
 
 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.