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ASINEX-ZINC04386957

 MMsINC code: MMs00331793
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1cccc1C1C2C(N=C(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/h4-9,11,13,19-21H,10H2,1-3H3,(H,23,25,27)/t13-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -3.73706  SlogP: 4.37352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117066  Sterimol/B1: 3.60235  Sterimol/B2: 4.00215  Sterimol/B3: 5.48525
  Sterimol/B4: 5.89536  Sterimol/L: 17.1379 
 
 Surface and Volume Properties
  Accessible surface: 629.455  Positive charged surface: 394.058  Negative charged surface: 235.397  Volume: 369.75
  Hydrophobic surface: 511.927  Hydrophilic surface: 117.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00331794
ASINEX-ZINC04386957


MMs00331795
ASINEX-ZINC04386957