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ENAMINE-ZINC03259734

 MMsINC code: MMs01335974
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N(C)c1nc2c(nc1N1CCOCC1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-15-7-9-16(10-8-15)28(25,26)23(2)19-20(24-11-13-27-14-12-24)22-18-6-4-3-5-17(18)21-19/h3-10H,11-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=158.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.73683  SlogP: 2.59992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259804  Sterimol/B1: 2.51563  Sterimol/B2: 5.00569  Sterimol/B3: 5.51061
  Sterimol/B4: 7.01156  Sterimol/L: 15.4381 
 
 Surface and Volume Properties
  Accessible surface: 587.517  Positive charged surface: 384.977  Negative charged surface: 202.541  Volume: 363.5
  Hydrophobic surface: 487.061  Hydrophilic surface: 100.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.