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KEYORGANICS-ZINC04060079

 MMsINC code: MMs02120440
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(=O)(Cc1nc(nc(N2CCOCC2)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-27(19-9-5-2-6-10-19)16-18-15-20(24-11-13-26-14-12-24)23-21(22-18)17-7-3-1-4-8-17/h1-10,15H,11-14,16H2/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=124.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.71454  SlogP: 3.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259589  Sterimol/B1: 2.44271  Sterimol/B2: 2.86441  Sterimol/B3: 3.12673
  Sterimol/B4: 11.6122  Sterimol/L: 16.9197 
 
 Surface and Volume Properties
  Accessible surface: 652.188  Positive charged surface: 428.075  Negative charged surface: 218.578  Volume: 363.25
  Hydrophobic surface: 571.712  Hydrophilic surface: 80.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.