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MDPI-ZINC03846506

 MMsINC code: MMs02179993
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cccc1C(NCc1ccncc1)CC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C23H21N3O3S/c1-26-18-6-3-2-5-16(18)22(28)21(23(26)29)19(27)13-17(20-7-4-12-30-20)25-14-15-8-10-24-11-9-15/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)=85.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -3.85741  SlogP: 4.2408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770439  Sterimol/B1: 2.34926  Sterimol/B2: 4.39824  Sterimol/B3: 5.39654
  Sterimol/B4: 8.82613  Sterimol/L: 17.1649 
 
 Surface and Volume Properties
  Accessible surface: 668.736  Positive charged surface: 433.231  Negative charged surface: 235.505  Volume: 388.25
  Hydrophobic surface: 578.223  Hydrophilic surface: 90.513
 
 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


MMs02179994
MDPI-ZINC03846506