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ASINEX-ZINC00676787

 MMsINC code: MMs00148194
Type: Neutral
Formula: C24H21N3O4S
SMILES:   S(CC(OCc1ccccc1)=O)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC
InChI:   InChI=1/C24H21N3O4S/c1-2-30-20-11-7-6-10-17(20)22-18(12-25)23(29)27-24(19(22)13-26)32-15-21(28)31-14-16-8-4-3-5-9-16/h3-11,18,22H,2,14-15H2,1H3,(H,27,29)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.30956  SlogP: 3.91667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536379  Sterimol/B1: 3.88154  Sterimol/B2: 4.36642  Sterimol/B3: 5.74828
  Sterimol/B4: 6.84769  Sterimol/L: 21.8796 
 
 Surface and Volume Properties
  Accessible surface: 756.843  Positive charged surface: 402.275  Negative charged surface: 354.568  Volume: 414.5
  Hydrophobic surface: 486.075  Hydrophilic surface: 270.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.