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PUBCHEM-ZINC06229142

 MMsINC code: MMs03624159
Type: Neutral
Formula: C24H17N3O2S
SMILES:   S\1C=2N(C(=C(NN=2)c2ccccc2)c2ccccc2)C(=O)/C/1=C/c1ccc(O)cc1
InChI:   InChI=1/C24H17N3O2S/c28-19-13-11-16(12-14-19)15-20-23(29)27-22(18-9-5-2-6-10-18)21(25-26-24(27)30-20)17-7-3-1-4-8-17/h1-15,25,28H/b20-15+

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Potential Energy
Epot(MMFF94)=143.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.73634  SlogP: 4.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715984  Sterimol/B1: 3.41648  Sterimol/B2: 3.52126  Sterimol/B3: 4.71563
  Sterimol/B4: 7.26611  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 632.198  Positive charged surface: 364.274  Negative charged surface: 267.924  Volume: 377.25
  Hydrophobic surface: 467.94  Hydrophilic surface: 164.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.