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ENAMINE-ZINC03491106

 MMsINC code: MMs01471313
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)c1nnc(n1C)C
InChI:   InChI=1/C20H18N4OS/c1-13-22-23-20(24(13)2)26-19(14-8-4-3-5-9-14)18(25)16-12-21-17-11-7-6-10-15(16)17/h3-12,19,21H,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.64987  SlogP: 4.77582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117557  Sterimol/B1: 3.02809  Sterimol/B2: 3.97113  Sterimol/B3: 5.7676
  Sterimol/B4: 6.83241  Sterimol/L: 17.4552 
 
 Surface and Volume Properties
  Accessible surface: 605.7  Positive charged surface: 348.739  Negative charged surface: 251.583  Volume: 345.375
  Hydrophobic surface: 489.096  Hydrophilic surface: 116.604
 
 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.