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ASINEX-ZINC04386956

 MMsINC code: MMs00331790
Type: Tautomer
Formula: C22H23N3O2S
SMILES:   s1cccc1C1C2C(=NC(C)=C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
InChI:   InChI=1/C22H23N3O2S/c1-12-6-7-18(23-11-12)25-22(27)19-14(3)24-15-9-13(2)10-16(26)20(15)21(19)17-5-4-8-28-17/h4-8,11,13,20-21H,9-10H2,1-3H3,(H,23,25,27)/t13-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.19194  SlogP: 4.51762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909113  Sterimol/B1: 3.43014  Sterimol/B2: 4.30216  Sterimol/B3: 5.10679
  Sterimol/B4: 6.75981  Sterimol/L: 17.2502 
 
 Surface and Volume Properties
  Accessible surface: 626.266  Positive charged surface: 394.167  Negative charged surface: 232.099  Volume: 371.125
  Hydrophobic surface: 541.419  Hydrophilic surface: 84.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00331789
ASINEX-ZINC04386956