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ASINEX-ZINC05000508

 MMsINC code: MMs00429570
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)CC=C
InChI:   InChI=1/C22H27N3O3S/c1-5-13-25(18(26)15-23-20(27)17-12-9-14-29-17)19(16-10-7-6-8-11-16)21(28)24-22(2,3)4/h5-12,14,19H,1,13,15H2,2-4H3,(H,23,27)(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.82259  SlogP: 3.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150975  Sterimol/B1: 4.04797  Sterimol/B2: 4.71082  Sterimol/B3: 5.39498
  Sterimol/B4: 8.24544  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 691.772  Positive charged surface: 380.354  Negative charged surface: 311.418  Volume: 401.375
  Hydrophobic surface: 522.77  Hydrophilic surface: 169.002
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.