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COMGENEX-ZINC04586315

 MMsINC code: MMs01149069
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCCCC)C
InChI:   InChI=1/C19H25N3O2S/c1-4-5-6-11-22(18(24)16-9-7-14(2)8-10-16)12-17(23)21-19-20-15(3)13-25-19/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=81.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.23955  SlogP: 4.03104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552633  Sterimol/B1: 2.92644  Sterimol/B2: 3.98723  Sterimol/B3: 5.2241
  Sterimol/B4: 8.77838  Sterimol/L: 17.2215 
 
 Surface and Volume Properties
  Accessible surface: 657.193  Positive charged surface: 417.929  Negative charged surface: 239.264  Volume: 355.125
  Hydrophobic surface: 547.019  Hydrophilic surface: 110.174
 
 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.