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CHEMDIV-ZINC02921629

 MMsINC code: MMs00891374
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCN(CC1)CCC)C2=O)-c1ccccc1
InChI:   InChI=1/C21H24N4O2S/c1-2-8-23-9-11-24(12-10-23)18(26)13-25-15-22-20-19(21(25)27)17(14-28-20)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3

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Potential Energy
Epot(MMFF94)=81.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.01542  SlogP: 3.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566269  Sterimol/B1: 2.83326  Sterimol/B2: 4.68891  Sterimol/B3: 5.02681
  Sterimol/B4: 6.38929  Sterimol/L: 18.6493 
 
 Surface and Volume Properties
  Accessible surface: 663.105  Positive charged surface: 437.513  Negative charged surface: 225.591  Volume: 376.25
  Hydrophobic surface: 559.906  Hydrophilic surface: 103.199
 
 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


MMs00891375
CHEMDIV-ZINC02921629