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PUBCHEM-ZINC04507635

 MMsINC code: MMs03126718
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)C(CC)c1ccccc1)C
InChI:   InChI=1/C21H27N3O3S/c1-3-18(16-8-5-4-6-9-16)20(26)24(12-17-10-7-11-27-17)13-19(25)23-21-22-15(2)14-28-21/h4-6,8-9,14,17-18H,3,7,10-13H2,1-2H3,(H,22,23,25)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.67969  SlogP: 3.59142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135784  Sterimol/B1: 2.50797  Sterimol/B2: 4.86846  Sterimol/B3: 6.54637
  Sterimol/B4: 8.8357  Sterimol/L: 16.87 
 
 Surface and Volume Properties
  Accessible surface: 691.455  Positive charged surface: 455.796  Negative charged surface: 235.659  Volume: 389.375
  Hydrophobic surface: 593.274  Hydrophilic surface: 98.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.