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CHEMDIV-ZINC02933002

 MMsINC code: MMs00893726
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)NC(CC)C)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-3-15(2)23-19(26)14-27-21-24-18-12-8-7-11-17(18)20(25-21)22-13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,26)(H,22,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=49.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.66194  SlogP: 4.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416108  Sterimol/B1: 2.06711  Sterimol/B2: 3.89812  Sterimol/B3: 5.55354
  Sterimol/B4: 7.17252  Sterimol/L: 20.6442 
 
 Surface and Volume Properties
  Accessible surface: 703.078  Positive charged surface: 430.818  Negative charged surface: 266.666  Volume: 374.375
  Hydrophobic surface: 540.983  Hydrophilic surface: 162.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.