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COMGENEX-ZINC04379706

 MMsINC code: MMs01135244
Type: Neutral
Formula: C18H23N3O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1ccccc1)C(OC)=O
InChI:   InChI=1/C18H23N3O4S/c1-3-25-11-7-10-21(18(23)19-14-8-5-4-6-9-14)12-16-20-15(13-26-16)17(22)24-2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=60.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -2.99782  SlogP: 3.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385232  Sterimol/B1: 3.28101  Sterimol/B2: 3.37562  Sterimol/B3: 4.77886
  Sterimol/B4: 9.17353  Sterimol/L: 18.8757 
 
 Surface and Volume Properties
  Accessible surface: 683.928  Positive charged surface: 458.071  Negative charged surface: 225.857  Volume: 354.625
  Hydrophobic surface: 571.87  Hydrophilic surface: 112.058
 
 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.