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PUBCHEM-ZINC04270057

 MMsINC code: MMs03110174
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(CC(=O)NCC1OCCC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C
InChI:   InChI=1/C20H20N4O2S/c1-13-9-19(27-12-18(25)22-11-14-5-4-8-26-14)24-17-7-3-2-6-16(17)23-20(24)15(13)10-21/h2-3,6-7,9,14H,4-5,8,11-12H2,1H3,(H,22,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=99.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.36279  SlogP: 3.17378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177521  Sterimol/B1: 1.98601  Sterimol/B2: 2.88148  Sterimol/B3: 3.577
  Sterimol/B4: 10.2575  Sterimol/L: 18.9926 
 
 Surface and Volume Properties
  Accessible surface: 654.543  Positive charged surface: 405.67  Negative charged surface: 248.873  Volume: 356.375
  Hydrophobic surface: 485.275  Hydrophilic surface: 169.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.