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ENAMINE-ZINC06654090

 MMsINC code: MMs01694041
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nc(c2n1N=C(C=C2C)C)-c1ccccc1
InChI:   InChI=1/C20H18N4OS/c1-13-11-14(2)23-24-19(13)18(15-7-4-3-5-8-15)22-20(24)26-12-17(25)16-9-6-10-21-16/h3-11,21H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.94031  SlogP: 4.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256572  Sterimol/B1: 3.05962  Sterimol/B2: 3.18631  Sterimol/B3: 6.78621
  Sterimol/B4: 7.01095  Sterimol/L: 16.9913 
 
 Surface and Volume Properties
  Accessible surface: 628.581  Positive charged surface: 341.231  Negative charged surface: 287.35  Volume: 344.125
  Hydrophobic surface: 478.438  Hydrophilic surface: 150.143
 
 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.