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COMGENEX-ZINC00961768

 MMsINC code: MMs01128144
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1ccccc1C)C(OC)=O
InChI:   InChI=1/C19H25N3O3S/c1-13(2)9-10-22(11-17-20-16(12-26-17)18(23)25-4)19(24)21-15-8-6-5-7-14(15)3/h5-8,12-13H,9-11H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=65.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.04609  SlogP: 4.58472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146146  Sterimol/B1: 2.36729  Sterimol/B2: 5.73909  Sterimol/B3: 6.82966
  Sterimol/B4: 7.40136  Sterimol/L: 17.3012 
 
 Surface and Volume Properties
  Accessible surface: 674.621  Positive charged surface: 434.53  Negative charged surface: 240.091  Volume: 364.375
  Hydrophobic surface: 559.348  Hydrophilic surface: 115.273
 
 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.