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ENAMINE-ZINC03351248

 MMsINC code: MMs01389757
Type: Neutral
Formula: C20H16N4OS
SMILES:   s1c(cnc1NC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C20H16N4OS/c1-14-13-21-20(26-14)22-19(25)18-12-17(15-8-4-2-5-9-15)23-24(18)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=82.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -5.84164  SlogP: 4.55652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182891  Sterimol/B1: 2.81592  Sterimol/B2: 3.04157  Sterimol/B3: 3.10856
  Sterimol/B4: 10.0899  Sterimol/L: 17.7436 
 
 Surface and Volume Properties
  Accessible surface: 628.86  Positive charged surface: 342.398  Negative charged surface: 286.462  Volume: 338.25
  Hydrophobic surface: 561.821  Hydrophilic surface: 67.039
 
 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.