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ENAMINE-ZINC03182558

 MMsINC code: MMs01298163
Type: Neutral
Formula: C20H15N3OS
SMILES:   s1cccc1\C=C\C(=O)\N=C/1\N=C2N(Cc3c\1cccc3)C=CC=C2
InChI:   InChI=1/C20H15N3OS/c24-19(11-10-16-7-5-13-25-16)22-20-17-8-2-1-6-15(17)14-23-12-4-3-9-18(23)21-20/h1-13H,14H2/b11-10+,22-20+

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Potential Energy
Epot(MMFF94)=112.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -5.5192  SlogP: 4.2987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519098  Sterimol/B1: 2.18281  Sterimol/B2: 2.46781  Sterimol/B3: 4.74592
  Sterimol/B4: 7.97833  Sterimol/L: 17.6983 
 
 Surface and Volume Properties
  Accessible surface: 583.961  Positive charged surface: 285.067  Negative charged surface: 298.895  Volume: 321.125
  Hydrophobic surface: 510.923  Hydrophilic surface: 73.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.