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IBS-ZINC05092603

 MMsINC code: MMs01921971
Type: Neutral
Formula: C24H17N3O2S
SMILES:   S\1C=2N(C(C(=NN=2)c2ccccc2)c2ccccc2)C(=O)/C/1=C/c1cc(O)ccc1
InChI:   InChI=1/C24H17N3O2S/c28-19-13-7-8-16(14-19)15-20-23(29)27-22(18-11-5-2-6-12-18)21(25-26-24(27)30-20)17-9-3-1-4-10-17/h1-15,22,28H/b20-15+/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=134.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.94017  SlogP: 4.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128817  Sterimol/B1: 2.58918  Sterimol/B2: 3.1348  Sterimol/B3: 6.55125
  Sterimol/B4: 8.5697  Sterimol/L: 17.2918 
 
 Surface and Volume Properties
  Accessible surface: 651.237  Positive charged surface: 339.387  Negative charged surface: 311.851  Volume: 378.75
  Hydrophobic surface: 497.522  Hydrophilic surface: 153.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.