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MDPI-ZINC03846504

 MMsINC code: MMs02179989
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cccc1C(NCc1ncccc1)CC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C23H21N3O3S/c1-26-18-9-3-2-8-16(18)22(28)21(23(26)29)19(27)13-17(20-10-6-12-30-20)25-14-15-7-4-5-11-24-15/h2-12,17,25,28H,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -4.01033  SlogP: 4.2408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767108  Sterimol/B1: 2.17091  Sterimol/B2: 4.75589  Sterimol/B3: 5.4355
  Sterimol/B4: 8.43506  Sterimol/L: 17.3607 
 
 Surface and Volume Properties
  Accessible surface: 677.797  Positive charged surface: 426.049  Negative charged surface: 251.748  Volume: 388.125
  Hydrophobic surface: 591.827  Hydrophilic surface: 85.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02179990
MDPI-ZINC03846504