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ASINEX-ZINC00953699

 MMsINC code: MMs00226472
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C24H24N2O3S/c1-15-8-13-19-20(14-15)30-24(26-22(27)16-6-4-3-5-7-16)21(19)23(28)25-17-9-11-18(29-2)12-10-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,25,28)(H,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.94428  SlogP: 5.38604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431121  Sterimol/B1: 3.23377  Sterimol/B2: 3.61838  Sterimol/B3: 5.75714
  Sterimol/B4: 10.3007  Sterimol/L: 16.9362 
 
 Surface and Volume Properties
  Accessible surface: 704.967  Positive charged surface: 445.149  Negative charged surface: 259.818  Volume: 400
  Hydrophobic surface: 608.249  Hydrophilic surface: 96.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.