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ENAMINE-ZINC05691347

 MMsINC code: MMs01634034
Type: Neutral
Formula: C20H16N4OS
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C20H16N4OS/c26-20(23-16-7-6-14-13-21-24-19(14)12-16)22-15-8-10-18(11-9-15)25-17-4-2-1-3-5-17/h1-13H,(H,21,24)(H2,22,23,26)

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Potential Energy
Epot(MMFF94)=165.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -6.53412  SlogP: 5.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357482  Sterimol/B1: 3.05496  Sterimol/B2: 3.84858  Sterimol/B3: 4.78126
  Sterimol/B4: 5.43906  Sterimol/L: 19.9713 
 
 Surface and Volume Properties
  Accessible surface: 619.908  Positive charged surface: 355.966  Negative charged surface: 258.244  Volume: 334.375
  Hydrophobic surface: 476.14  Hydrophilic surface: 143.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.