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COMGENEX-ZINC04423802

 MMsINC code: MMs01138975
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)CCC)C(=O)NCCC
InChI:   InChI=1/C20H27N3O2S/c1-4-11-21-19(24)17-14-26-18(22-17)13-23(12-5-2)20(25)16-9-7-15(6-3)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=79.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.24052  SlogP: 4.16407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656747  Sterimol/B1: 2.91229  Sterimol/B2: 3.32901  Sterimol/B3: 4.89041
  Sterimol/B4: 8.18551  Sterimol/L: 17.4408 
 
 Surface and Volume Properties
  Accessible surface: 692.63  Positive charged surface: 444.186  Negative charged surface: 248.444  Volume: 373.25
  Hydrophobic surface: 540.037  Hydrophilic surface: 152.593
 
 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.