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PUBCHEM-ZINC03452982

 MMsINC code: MMs03014312
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1nncn1-c1ccccc1
InChI:   InChI=1/C20H22N4OS/c1-3-15-9-8-10-16(4-2)19(15)22-18(25)13-26-20-23-21-14-24(20)17-11-6-5-7-12-17/h5-12,14H,3-4,13H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=115.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.6722  SlogP: 4.12284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100414  Sterimol/B1: 2.51265  Sterimol/B2: 4.14336  Sterimol/B3: 4.72336
  Sterimol/B4: 8.81365  Sterimol/L: 16.9572 
 
 Surface and Volume Properties
  Accessible surface: 643.164  Positive charged surface: 381.333  Negative charged surface: 261.831  Volume: 359.625
  Hydrophobic surface: 503.73  Hydrophilic surface: 139.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.