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CHEMBLOCK-ZINC04770813

 MMsINC code: MMs00578368
Type: Neutral
Formula: C14H16N4OS
SMILES:   S(C)c1[nH]nc(n1)CN1CC(CC1=O)c1ccccc1
InChI:   InChI=1/C14H16N4OS/c1-20-14-15-12(16-17-14)9-18-8-11(7-13(18)19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.375 g/mol  logS: -3.21317  SlogP: 2.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125177  Sterimol/B1: 2.34201  Sterimol/B2: 3.74186  Sterimol/B3: 4.94981
  Sterimol/B4: 5.56028  Sterimol/L: 15.54 
 
 Surface and Volume Properties
  Accessible surface: 528.616  Positive charged surface: 324.538  Negative charged surface: 204.077  Volume: 269
  Hydrophobic surface: 359.931  Hydrophilic surface: 168.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.