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COMGENEX-ZINC04439699

 MMsINC code: MMs01139459
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H25N3O3S/c1-3-5-9-12-22(19(24)20-15-10-7-6-8-11-15)13-17-21-16(14-26-17)18(23)25-4-2/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=51.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.21283  SlogP: 4.8105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410122  Sterimol/B1: 2.78648  Sterimol/B2: 3.95184  Sterimol/B3: 4.48606
  Sterimol/B4: 9.46878  Sterimol/L: 18.6777 
 
 Surface and Volume Properties
  Accessible surface: 692.079  Positive charged surface: 443.717  Negative charged surface: 248.363  Volume: 367.25
  Hydrophobic surface: 566.819  Hydrophilic surface: 125.26
 
 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.