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ENAMINE-ZINC05525685

 MMsINC code: MMs01620439
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)=100.159 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: 0.0337443  Sterimol/B1: 2.53393  Sterimol/B2: 2.7386  Sterimol/B3: 3.93265
  Sterimol/B4: 9.29871  Sterimol/L: 16.8578 
 
 Surface and Volume Properties
  Accessible surface: 600.771  Positive charged surface: 301.171  Negative charged surface: 299.599  Volume: 326.75
  Hydrophobic surface: 549.807  Hydrophilic surface: 50.964
 
 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.