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CHEMBLOCK-ZINC04625847

 MMsINC code: MMs00565685
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c(CC(C)C)c(n1)C
InChI:   InChI=1/C19H25N3O3S/c1-12(2)10-15-13(3)20-19(21-15)26-11-16(23)22-17(18(24)25-4)14-8-6-5-7-9-14/h5-9,12,17H,10-11H2,1-4H3,(H,20,21)(H,22,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -5.81987  SlogP: 3.13469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392339  Sterimol/B1: 2.43332  Sterimol/B2: 2.62433  Sterimol/B3: 4.64399
  Sterimol/B4: 8.06237  Sterimol/L: 19.5673 
 
 Surface and Volume Properties
  Accessible surface: 691.544  Positive charged surface: 457.544  Negative charged surface: 234  Volume: 364.875
  Hydrophobic surface: 519.364  Hydrophilic surface: 172.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.