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CHEMBLOCK-ZINC04718127

 MMsINC code: MMs00573018
Type: Neutral
Formula: C19H21N5O3S
SMILES:   s1cccc1-c1nn(nn1)CC(=O)NC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H21N5O3S/c1-3-27-18(26)11-15(14-8-6-13(2)7-9-14)20-17(25)12-24-22-19(21-23-24)16-5-4-10-28-16/h4-10,15H,3,11-12H2,1-2H3,(H,20,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.56937  SlogP: 2.88262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441809  Sterimol/B1: 2.18322  Sterimol/B2: 3.01995  Sterimol/B3: 4.0855
  Sterimol/B4: 10.5178  Sterimol/L: 19.747 
 
 Surface and Volume Properties
  Accessible surface: 712.71  Positive charged surface: 406.432  Negative charged surface: 306.278  Volume: 367.5
  Hydrophobic surface: 565.013  Hydrophilic surface: 147.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.