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IBS-ZINC05267383

 MMsINC code: MMs01935752
Type: Neutral
Formula: C23H16N4OS
SMILES:   s1cccc1C=1n2c(nc3c2cccc3)C2=C(N=1)N(c1c(cccc1)C2=O)CC
InChI:   InChI=1/C23H16N4OS/c1-2-26-16-10-5-3-8-14(16)20(28)19-22(26)25-21(18-12-7-13-29-18)27-17-11-6-4-9-15(17)24-23(19)27/h3-13H,2H2,1H3

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Potential Energy
Epot(MMFF94)=119.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.474 g/mol  logS: -6.84909  SlogP: 4.7977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328526  Sterimol/B1: 2.18767  Sterimol/B2: 3.14115  Sterimol/B3: 4.62965
  Sterimol/B4: 8.72878  Sterimol/L: 15.953 
 
 Surface and Volume Properties
  Accessible surface: 616.08  Positive charged surface: 337.423  Negative charged surface: 278.657  Volume: 361.25
  Hydrophobic surface: 517.968  Hydrophilic surface: 98.112
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.