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CHEMDIV-ZINC02941498

 MMsINC code: MMs00895650
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)NC(CC)C)c1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4OS/c1-3-16(2)24-20(27)15-28-22-25-19-12-8-7-11-18(19)21(26-22)23-14-13-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,24,27)(H,23,25,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=56.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.72341  SlogP: 4.29117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043269  Sterimol/B1: 2.03819  Sterimol/B2: 5.44083  Sterimol/B3: 5.57616
  Sterimol/B4: 8.67062  Sterimol/L: 18.9756 
 
 Surface and Volume Properties
  Accessible surface: 733.168  Positive charged surface: 457.666  Negative charged surface: 270.617  Volume: 393.5
  Hydrophobic surface: 572.367  Hydrophilic surface: 160.801
 
 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.