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ENAMINE-ZINC03453019

 MMsINC code: MMs01451936
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)Nc1ccccc1C(CC)C)c1nncn1-c1ccccc1
InChI:   InChI=1/C20H22N4OS/c1-3-15(2)17-11-7-8-12-18(17)22-19(25)13-26-20-23-21-14-24(20)16-9-5-4-6-10-16/h4-12,14-15H,3,13H2,1-2H3,(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -7.02695  SlogP: 4.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380997  Sterimol/B1: 2.68948  Sterimol/B2: 2.8111  Sterimol/B3: 4.28481
  Sterimol/B4: 8.51475  Sterimol/L: 17.7138 
 
 Surface and Volume Properties
  Accessible surface: 648.586  Positive charged surface: 384.936  Negative charged surface: 263.65  Volume: 357.875
  Hydrophobic surface: 504.628  Hydrophilic surface: 143.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.