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ENAMINE-ZINC05445103

 MMsINC code: MMs01613837
Type: Neutral
Formula: C22H15N5OS
SMILES:   s1c2cc(N\N=C\3/C(=NN(C/3=O)c3ccccc3)c3ccccc3)ccc2nc1
InChI:   InChI=1/C22H15N5OS/c28-22-21(25-24-16-11-12-18-19(13-16)29-14-23-18)20(15-7-3-1-4-8-15)26-27(22)17-9-5-2-6-10-17/h1-14,24H/b25-21+

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Potential Energy
Epot(MMFF94)=151.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.462 g/mol  logS: -6.56814  SlogP: 4.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029939  Sterimol/B1: 2.30245  Sterimol/B2: 3.59568  Sterimol/B3: 3.6756
  Sterimol/B4: 9.52297  Sterimol/L: 19.6878 
 
 Surface and Volume Properties
  Accessible surface: 646.622  Positive charged surface: 343.656  Negative charged surface: 302.966  Volume: 362.5
  Hydrophobic surface: 529.362  Hydrophilic surface: 117.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.