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IBS-ZINC01243218

 MMsINC code: MMs01763366
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1cccc1C1=Nc2c(N=C(C1)c1cc(ccc1O)C)cccc2
InChI:   InChI=1/C20H16N2OS/c1-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3

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Potential Energy
Epot(MMFF94)=108.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -5.78136  SlogP: 5.40742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918752  Sterimol/B1: 2.4473  Sterimol/B2: 4.63073  Sterimol/B3: 4.79628
  Sterimol/B4: 7.25056  Sterimol/L: 14.8116 
 
 Surface and Volume Properties
  Accessible surface: 559.898  Positive charged surface: 304.717  Negative charged surface: 255.181  Volume: 318
  Hydrophobic surface: 512.466  Hydrophilic surface: 47.432
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.